Molecule SMILES: OCC1OCC1=NO
Rotational constants A, B, C (GHz): 4.66134, 1.21678, 1.02153
Dipole moment mu (Debye): 2.1034
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1095.7539
Zero-point vibrational energy (Hartree): 0.117389
Internal energy at 0 K (Hartree): -436.858212
Internal energy at 298.15 K (Hartree): -436.850107
Enthalpy at 298.15 K (Hartree): -436.849163
Free energy at 298.15 K (Hartree): -436.891167
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1375.2581370351
Atomization energy at 298.15 K (kcal/mol): -1383.502977786
Atomization enthalpy at 298.15 K (kcal/mol): -1391.800529293
Atomization free energy at 298.15 K (kcal/mol): -1275.046204753