Molecule SMILES: CC(=O)C1NC2CC12O
Rotational constants A, B, C (GHz): 2.49532, 1.46467, 1.16262
Dipole moment mu (Debye): 3.0509
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1111.4161
Zero-point vibrational energy (Hartree): 0.145477
Internal energy at 0 K (Hartree): -439.04308
Internal energy at 298.15 K (Hartree): -439.03402
Enthalpy at 298.15 K (Hartree): -439.033076
Free energy at 298.15 K (Hartree): -439.077215
Heat capacity at 298.15 K (cal/mol K): 33.604
Atomization energy at 0 K (kcal/mol): -1723.749652748
Atomization energy at 298.15 K (kcal/mol): -1734.0621356541
Atomization enthalpy at 298.15 K (kcal/mol): -1744.138047667
Atomization free energy at 298.15 K (kcal/mol): -1602.0361245811