Molecule SMILES: CC(=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.84412, 1.32239, 1.18345
Dipole moment mu (Debye): 4.5827
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1010.5463
Zero-point vibrational energy (Hartree): 0.117238
Internal energy at 0 K (Hartree): -399.840512
Internal energy at 298.15 K (Hartree): -399.832354
Enthalpy at 298.15 K (Hartree): -399.83141
Free energy at 298.15 K (Hartree): -399.874068
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1500.8270804981
Atomization energy at 298.15 K (kcal/mol): -1509.039290781
Atomization enthalpy at 298.15 K (kcal/mol): -1517.336842288
Atomization free energy at 298.15 K (kcal/mol): -1401.2483047971