Molecule SMILES: CN1C(=O)CC12COC2
Rotational constants A, B, C (GHz): 3.22475, 1.241, 1.04597
Dipole moment mu (Debye): 1.8672
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1165.2915
Zero-point vibrational energy (Hartree): 0.146969
Internal energy at 0 K (Hartree): -439.083821
Internal energy at 298.15 K (Hartree): -439.075056
Enthalpy at 298.15 K (Hartree): -439.074112
Free energy at 298.15 K (Hartree): -439.118023
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1749.314996917
Atomization energy at 298.15 K (kcal/mol): -1759.812594978
Atomization enthalpy at 298.15 K (kcal/mol): -1769.888506991
Atomization free energy at 298.15 K (kcal/mol): -1627.643511853