Molecule SMILES: OC1CC2CC1NC2=O
Rotational constants A, B, C (GHz): 2.53067, 1.68227, 1.50929
Dipole moment mu (Debye): 4.2324
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 960.0649
Zero-point vibrational energy (Hartree): 0.150976
Internal energy at 0 K (Hartree): -439.132111
Internal energy at 298.15 K (Hartree): -439.124847
Enthalpy at 298.15 K (Hartree): -439.123903
Free energy at 298.15 K (Hartree): -439.163586
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1779.6174065271
Atomization energy at 298.15 K (kcal/mol): -1791.0568955971
Atomization enthalpy at 298.15 K (kcal/mol): -1801.13280761
Atomization free energy at 298.15 K (kcal/mol): -1656.2347044201