Molecule SMILES: CC(=O)C12CC1NC2=O
Rotational constants A, B, C (GHz): 2.57187, 1.59165, 1.11328
Dipole moment mu (Debye): 2.4073
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1073.0131
Zero-point vibrational energy (Hartree): 0.123011
Internal energy at 0 K (Hartree): -437.901534
Internal energy at 298.15 K (Hartree): -437.893118
Enthalpy at 298.15 K (Hartree): -437.892174
Free energy at 298.15 K (Hartree): -437.935092
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1635.2708837481
Atomization energy at 298.15 K (kcal/mol): -1644.2103769621
Atomization enthalpy at 298.15 K (kcal/mol): -1653.100296965
Atomization free energy at 298.15 K (kcal/mol): -1526.56624466