Molecule SMILES: CC(=O)C1C2NC2C1O
Rotational constants A, B, C (GHz): 2.59686, 1.53544, 1.17976
Dipole moment mu (Debye): 3.1332
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1081.2182
Zero-point vibrational energy (Hartree): 0.146847
Internal energy at 0 K (Hartree): -439.053374
Internal energy at 298.15 K (Hartree): -439.044862
Enthalpy at 298.15 K (Hartree): -439.043917
Free energy at 298.15 K (Hartree): -439.086757
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1730.2092303941
Atomization energy at 298.15 K (kcal/mol): -1740.8655882321
Atomization enthalpy at 298.15 K (kcal/mol): -1750.940872736
Atomization free energy at 298.15 K (kcal/mol): -1608.023815459