Molecule SMILES: CC(O)C1C(C)N1C=O
Rotational constants A, B, C (GHz): 2.33274, 1.28249, 1.1238
Dipole moment mu (Debye): 5.1315
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1217.1468
Zero-point vibrational energy (Hartree): 0.168343
Internal energy at 0 K (Hartree): -440.279053
Internal energy at 298.15 K (Hartree): -440.268906
Enthalpy at 298.15 K (Hartree): -440.267961
Free energy at 298.15 K (Hartree): -440.314122
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1871.482214091
Atomization energy at 298.15 K (kcal/mol): -1882.889700202
Atomization enthalpy at 298.15 K (kcal/mol): -1894.150976716
Atomization free energy at 298.15 K (kcal/mol): -1736.9838175581