Molecule SMILES: OC1CC2NC2CC1=O
Rotational constants A, B, C (GHz): 2.69149, 1.55353, 1.14283
Dipole moment mu (Debye): 4.2164
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1076.5633
Zero-point vibrational energy (Hartree): 0.149295
Internal energy at 0 K (Hartree): -439.090885
Internal energy at 298.15 K (Hartree): -439.083098
Enthalpy at 298.15 K (Hartree): -439.082153
Free energy at 298.15 K (Hartree): -439.123464
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1753.7477204931
Atomization energy at 298.15 K (kcal/mol): -1764.8590223561
Atomization enthalpy at 298.15 K (kcal/mol): -1774.93430686
Atomization free energy at 298.15 K (kcal/mol): -1631.0577883221