Molecule SMILES: CC1C2C[NH+]1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.10622, 1.27024, 1.1187
Dipole moment mu (Debye): 10.5424
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1140.6805
Zero-point vibrational energy (Hartree): 0.148139
Internal energy at 0 K (Hartree): -439.005365
Internal energy at 298.15 K (Hartree): -438.997222
Enthalpy at 298.15 K (Hartree): -438.996277
Free energy at 298.15 K (Hartree): -439.038506
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1700.083150813
Atomization energy at 298.15 K (kcal/mol): -1710.9710594721
Atomization enthalpy at 298.15 K (kcal/mol): -1721.0463439761
Atomization free energy at 298.15 K (kcal/mol): -1577.7458787001