Molecule SMILES: COC(=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.37525, 0.93057, 0.81661
Dipole moment mu (Debye): 2.0479
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1391.0772
Zero-point vibrational energy (Hartree): 0.123007
Internal energy at 0 K (Hartree): -475.030945
Internal energy at 298.15 K (Hartree): -475.02172
Enthalpy at 298.15 K (Hartree): -475.020776
Free energy at 298.15 K (Hartree): -475.066455
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1579.8015981841
Atomization energy at 298.15 K (kcal/mol): -1588.232809108
Atomization enthalpy at 298.15 K (kcal/mol): -1597.122729111
Atomization free energy at 298.15 K (kcal/mol): -1472.065832992