Molecule SMILES: CN1CC(O)CC1C=O
Rotational constants A, B, C (GHz): 2.05783, 1.70916, 1.19345
Dipole moment mu (Debye): 3.9782
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1117.4555
Zero-point vibrational energy (Hartree): 0.170477
Internal energy at 0 K (Hartree): -440.288802
Internal energy at 298.15 K (Hartree): -440.279693
Enthalpy at 298.15 K (Hartree): -440.278749
Free energy at 298.15 K (Hartree): -440.322614
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1877.599799332
Atomization energy at 298.15 K (kcal/mol): -1889.658639785
Atomization enthalpy at 298.15 K (kcal/mol): -1900.920543808
Atomization free energy at 298.15 K (kcal/mol): -1742.312623986