Molecule SMILES: CC(CO)N1CC1C=O
Rotational constants A, B, C (GHz): 2.46343, 1.06808, 0.88737
Dipole moment mu (Debye): 3.0872
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1373.3336
Zero-point vibrational energy (Hartree): 0.168443
Internal energy at 0 K (Hartree): -440.256971
Internal energy at 298.15 K (Hartree): -440.247068
Enthalpy at 298.15 K (Hartree): -440.246124
Free energy at 298.15 K (Hartree): -440.292344
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1857.6255603531
Atomization energy at 298.15 K (kcal/mol): -1869.18615866
Atomization enthalpy at 298.15 K (kcal/mol): -1880.448062683
Atomization free energy at 298.15 K (kcal/mol): -1723.3179265561