Molecule SMILES: CC1NC2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.44686, 1.70148, 1.21781
Dipole moment mu (Debye): 2.0035
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1053.619
Zero-point vibrational energy (Hartree): 0.147173
Internal energy at 0 K (Hartree): -439.083157
Internal energy at 298.15 K (Hartree): -439.074581
Enthalpy at 298.15 K (Hartree): -439.073637
Free energy at 298.15 K (Hartree): -439.116162
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1748.8983309411
Atomization energy at 298.15 K (kcal/mol): -1759.5145282031
Atomization enthalpy at 298.15 K (kcal/mol): -1769.590440216
Atomization free energy at 298.15 K (kcal/mol): -1626.475717604