Molecule SMILES: OC12COC1CNC2=O
Rotational constants A, B, C (GHz): 2.33505, 1.91903, 1.39319
Dipole moment mu (Debye): 2.4143
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 946.6173
Zero-point vibrational energy (Hartree): 0.125838
Internal energy at 0 K (Hartree): -475.042551
Internal energy at 298.15 K (Hartree): -475.035038
Enthalpy at 298.15 K (Hartree): -475.034093
Free energy at 298.15 K (Hartree): -475.074525
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1587.0844676381
Atomization energy at 298.15 K (kcal/mol): -1596.58997397
Atomization enthalpy at 298.15 K (kcal/mol): -1605.479266464
Atomization free energy at 298.15 K (kcal/mol): -1477.129830622