Molecule SMILES: CC(O)C1C(C)NC1=O
Rotational constants A, B, C (GHz): 2.10572, 1.5383, 1.12873
Dipole moment mu (Debye): 2.9175
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1174.038
Zero-point vibrational energy (Hartree): 0.169977
Internal energy at 0 K (Hartree): -440.315433
Internal energy at 298.15 K (Hartree): -440.305816
Enthalpy at 298.15 K (Hartree): -440.304871
Free energy at 298.15 K (Hartree): -440.349789
Heat capacity at 298.15 K (cal/mol K): 35.894
Atomization energy at 0 K (kcal/mol): -1894.3109915111
Atomization energy at 298.15 K (kcal/mol): -1906.0510573921
Atomization enthalpy at 298.15 K (kcal/mol): -1917.312333906
Atomization free energy at 298.15 K (kcal/mol): -1759.3651810611