Molecule SMILES: OC1CC1(O)COC=N
Rotational constants A, B, C (GHz): 3.58236, 1.04923, 0.93399
Dipole moment mu (Debye): 3.9999
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1264.5203
Zero-point vibrational energy (Hartree): 0.146294
Internal energy at 0 K (Hartree): -476.200494
Internal energy at 298.15 K (Hartree): -476.191523
Enthalpy at 298.15 K (Hartree): -476.190578
Free energy at 298.15 K (Hartree): -476.234326
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1685.8525017111
Atomization energy at 298.15 K (kcal/mol): -1696.2202054091
Atomization enthalpy at 298.15 K (kcal/mol): -1706.2954899131
Atomization free energy at 298.15 K (kcal/mol): -1563.6928146451