Molecule SMILES: CC12OCC1CNC2=O
Rotational constants A, B, C (GHz): 2.19519, 1.95357, 1.40441
Dipole moment mu (Debye): 4.8235
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 989.1956
Zero-point vibrational energy (Hartree): 0.148931
Internal energy at 0 K (Hartree): -439.115048
Internal energy at 298.15 K (Hartree): -439.106995
Enthalpy at 298.15 K (Hartree): -439.106051
Free energy at 298.15 K (Hartree): -439.147593
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1768.9102204601
Atomization energy at 298.15 K (kcal/mol): -1779.854604929
Atomization enthalpy at 298.15 K (kcal/mol): -1789.930516942
Atomization free energy at 298.15 K (kcal/mol): -1646.198952983