Molecule SMILES: CC1CC2C1CN2C=O
Rotational constants A, B, C (GHz): 3.24018, 1.10777, 1.04283
Dipole moment mu (Debye): 4.4169
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1247.6131
Zero-point vibrational energy (Hartree): 0.171644
Internal energy at 0 K (Hartree): -403.146962
Internal energy at 298.15 K (Hartree): -403.138384
Enthalpy at 298.15 K (Hartree): -403.13744
Free energy at 298.15 K (Hartree): -403.181182
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1925.269775535
Atomization energy at 298.15 K (kcal/mol): -1937.662450776
Atomization enthalpy at 298.15 K (kcal/mol): -1948.924354799
Atomization free energy at 298.15 K (kcal/mol): -1790.4946475331