Molecule SMILES: CC1(O)C2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.54543, 1.18953, 1.15946
Dipole moment mu (Debye): 3.3486
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1116.868
Zero-point vibrational energy (Hartree): 0.147619
Internal energy at 0 K (Hartree): -439.115442
Internal energy at 298.15 K (Hartree): -439.107034
Enthalpy at 298.15 K (Hartree): -439.106089
Free energy at 298.15 K (Hartree): -439.148123
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1769.157459006
Atomization energy at 298.15 K (kcal/mol): -1779.87907778
Atomization enthalpy at 298.15 K (kcal/mol): -1789.954362284
Atomization free energy at 298.15 K (kcal/mol): -1646.531532753