Molecule SMILES: CC1=CC2CN2CC1=O
Rotational constants A, B, C (GHz): 2.7991, 1.57982, 1.12949
Dipole moment mu (Debye): 2.8154
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1092.83
Zero-point vibrational energy (Hartree): 0.148354
Internal energy at 0 K (Hartree): -401.957993
Internal energy at 298.15 K (Hartree): -401.949967
Enthalpy at 298.15 K (Hartree): -401.949023
Free energy at 298.15 K (Hartree): -401.990575
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1807.032647228
Atomization energy at 298.15 K (kcal/mol): -1817.9946019491
Atomization enthalpy at 298.15 K (kcal/mol): -1828.070513962
Atomization free energy at 298.15 K (kcal/mol): -1684.600621256