Molecule SMILES: CC(O)C1NC1CC=O
Rotational constants A, B, C (GHz): 3.61858, 0.75451, 0.68158
Dipole moment mu (Debye): 4.2253
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1664.1324
Zero-point vibrational energy (Hartree): 0.168256
Internal energy at 0 K (Hartree): -440.263796
Internal energy at 298.15 K (Hartree): -440.253483
Enthalpy at 298.15 K (Hartree): -440.252539
Free energy at 298.15 K (Hartree): -440.300478
Heat capacity at 298.15 K (cal/mol K): 36.353
Atomization energy at 0 K (kcal/mol): -1861.9083092781
Atomization energy at 298.15 K (kcal/mol): -1873.2116288951
Atomization enthalpy at 298.15 K (kcal/mol): -1884.473532918
Atomization free energy at 298.15 K (kcal/mol): -1728.422084762