Molecule SMILES: OCC1CC(CO1)=NO
Rotational constants A, B, C (GHz): 3.6053, 0.9385, 0.88981
Dipole moment mu (Debye): 1.9374
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1340.5255
Zero-point vibrational energy (Hartree): 0.147066
Internal energy at 0 K (Hartree): -476.17901
Internal energy at 298.15 K (Hartree): -476.170134
Enthalpy at 298.15 K (Hartree): -476.16919
Free energy at 298.15 K (Hartree): -476.213111
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1672.3710983551
Atomization energy at 298.15 K (kcal/mol): -1682.7984154081
Atomization enthalpy at 298.15 K (kcal/mol): -1692.8743274211
Atomization free energy at 298.15 K (kcal/mol): -1550.3802112101