Molecule SMILES: [O-]C(=O)C[NH+]1C2CC1C2
Rotational constants A, B, C (GHz): 4.29987, 0.98854, 0.89464
Dipole moment mu (Debye): 5.924
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1299.4768
Zero-point vibrational energy (Hartree): 0.148299
Internal energy at 0 K (Hartree): -439.043336
Internal energy at 298.15 K (Hartree): -439.035591
Enthalpy at 298.15 K (Hartree): -439.034647
Free energy at 298.15 K (Hartree): -439.076774
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1723.910295052
Atomization energy at 298.15 K (kcal/mol): -1735.047952293
Atomization enthalpy at 298.15 K (kcal/mol): -1745.123864306
Atomization free energy at 298.15 K (kcal/mol): -1601.759393112