Molecule SMILES: CNC12COC1CC2=O
Rotational constants A, B, C (GHz): 2.24722, 1.71645, 1.18984
Dipole moment mu (Debye): 1.2772
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1079.6085
Zero-point vibrational energy (Hartree): 0.146789
Internal energy at 0 K (Hartree): -439.04902
Internal energy at 298.15 K (Hartree): -439.040402
Enthalpy at 298.15 K (Hartree): -439.039458
Free energy at 298.15 K (Hartree): -439.0826
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1727.477056208
Atomization energy at 298.15 K (kcal/mol): -1738.066898092
Atomization enthalpy at 298.15 K (kcal/mol): -1748.142810105
Atomization free energy at 298.15 K (kcal/mol): -1605.415260546