Molecule SMILES: OC12CC(C1)NC2=O
Rotational constants A, B, C (GHz): 3.01869, 2.64826, 1.80725
Dipole moment mu (Debye): 3.3535
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 744.3248
Zero-point vibrational energy (Hartree): 0.120644
Internal energy at 0 K (Hartree): -399.810811
Internal energy at 298.15 K (Hartree): -399.804439
Enthalpy at 298.15 K (Hartree): -399.803495
Free energy at 298.15 K (Hartree): -399.840879
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1482.1894356891
Atomization energy at 298.15 K (kcal/mol): -1491.522377046
Atomization enthalpy at 298.15 K (kcal/mol): -1499.819928553
Atomization free energy at 298.15 K (kcal/mol): -1380.421908596