Molecule SMILES: CC1C=C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.98794, 1.51208, 1.08021
Dipole moment mu (Debye): 3.7398
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1126.4776
Zero-point vibrational energy (Hartree): 0.148465
Internal energy at 0 K (Hartree): -401.968269
Internal energy at 298.15 K (Hartree): -401.960114
Enthalpy at 298.15 K (Hartree): -401.95917
Free energy at 298.15 K (Hartree): -402.001322
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1813.4809297121
Atomization energy at 298.15 K (kcal/mol): -1824.361935772
Atomization enthalpy at 298.15 K (kcal/mol): -1834.437847785
Atomization free energy at 298.15 K (kcal/mol): -1691.3444604791