Molecule SMILES: CN=COC1CC(O)C1
Rotational constants A, B, C (GHz): 3.79582, 0.80026, 0.75477
Dipole moment mu (Debye): 3.525
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1597.0029
Zero-point vibrational energy (Hartree): 0.169091
Internal energy at 0 K (Hartree): -440.26251
Internal energy at 298.15 K (Hartree): -440.252921
Enthalpy at 298.15 K (Hartree): -440.251976
Free energy at 298.15 K (Hartree): -440.297883
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1861.1013327041
Atomization energy at 298.15 K (kcal/mol): -1872.858968837
Atomization enthalpy at 298.15 K (kcal/mol): -1884.120245351
Atomization free energy at 298.15 K (kcal/mol): -1726.793698907