Molecule SMILES: CCC(=O)N1CC(C1)O
Rotational constants A, B, C (GHz): 4.19706, 0.83622, 0.741
Dipole moment mu (Debye): 3.4906
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1562.4398
Zero-point vibrational energy (Hartree): 0.169277
Internal energy at 0 K (Hartree): -440.300659
Internal energy at 298.15 K (Hartree): -440.290515
Enthalpy at 298.15 K (Hartree): -440.289571
Free energy at 298.15 K (Hartree): -440.337416
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -1885.040173545
Atomization energy at 298.15 K (kcal/mol): -1896.449542183
Atomization enthalpy at 298.15 K (kcal/mol): -1907.711446206
Atomization free energy at 298.15 K (kcal/mol): -1751.6010122041