Molecule SMILES: OCC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 3.1407, 1.94993, 1.56095
Dipole moment mu (Debye): 4.3442
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 845.5087
Zero-point vibrational energy (Hartree): 0.118758
Internal energy at 0 K (Hartree): -399.729573
Internal energy at 298.15 K (Hartree): -399.722347
Enthalpy at 298.15 K (Hartree): -399.721403
Free energy at 298.15 K (Hartree): -399.761222
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1431.2118595471
Atomization energy at 298.15 K (kcal/mol): -1440.008908218
Atomization enthalpy at 298.15 K (kcal/mol): -1448.306459725
Atomization free energy at 298.15 K (kcal/mol): -1330.4364241831