Molecule SMILES: C[NH+]1C2CC1(C2)C([O-])=O
Rotational constants A, B, C (GHz): 2.517, 1.60319, 1.22353
Dipole moment mu (Debye): 10.1356
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1056.465
Zero-point vibrational energy (Hartree): 0.148332
Internal energy at 0 K (Hartree): -439.017318
Internal energy at 298.15 K (Hartree): -439.009069
Enthalpy at 298.15 K (Hartree): -439.008125
Free energy at 298.15 K (Hartree): -439.050591
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1707.5837658901
Atomization energy at 298.15 K (kcal/mol): -1718.4051585951
Atomization enthalpy at 298.15 K (kcal/mol): -1728.481070608
Atomization free energy at 298.15 K (kcal/mol): -1585.3293249651