Molecule SMILES: OC1CC1C1NCC1=O
Rotational constants A, B, C (GHz): 2.85388, 1.37846, 1.09189
Dipole moment mu (Debye): 3.4722
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1130.4621
Zero-point vibrational energy (Hartree): 0.1474
Internal energy at 0 K (Hartree): -439.051367
Internal energy at 298.15 K (Hartree): -439.043103
Enthalpy at 298.15 K (Hartree): -439.042159
Free energy at 298.15 K (Hartree): -439.084414
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1728.9498198311
Atomization energy at 298.15 K (kcal/mol): -1739.761799901
Atomization enthalpy at 298.15 K (kcal/mol): -1749.837711914
Atomization free energy at 298.15 K (kcal/mol): -1606.553561872