Molecule SMILES: OC1C2C3C1C(=O)CN23
Rotational constants A, B, C (GHz): 2.86602, 1.70362, 1.27582
Dipole moment mu (Debye): 1.515
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 968.6025
Zero-point vibrational energy (Hartree): 0.12513
Internal energy at 0 K (Hartree): -437.85194
Internal energy at 298.15 K (Hartree): -437.844894
Enthalpy at 298.15 K (Hartree): -437.84395
Free energy at 298.15 K (Hartree): -437.88334
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1604.1502024021
Atomization energy at 298.15 K (kcal/mol): -1613.9493829461
Atomization enthalpy at 298.15 K (kcal/mol): -1622.839302949
Atomization free energy at 298.15 K (kcal/mol): -1494.0913988921