Molecule SMILES: CC1OCC(CO1)=NO
Rotational constants A, B, C (GHz): 4.02292, 1.03863, 0.87355
Dipole moment mu (Debye): 1.3116
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1314.3328
Zero-point vibrational energy (Hartree): 0.146974
Internal energy at 0 K (Hartree): -476.182549
Internal energy at 298.15 K (Hartree): -476.173899
Enthalpy at 298.15 K (Hartree): -476.172955
Free energy at 298.15 K (Hartree): -476.215846
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1674.5918527061
Atomization energy at 298.15 K (kcal/mol): -1685.160986793
Atomization enthalpy at 298.15 K (kcal/mol): -1695.236898806
Atomization free energy at 298.15 K (kcal/mol): -1552.096448325