Molecule SMILES: ON=C1COCC1=NO
Rotational constants A, B, C (GHz): 1.92309, 1.76749, 0.93782
Dipole moment mu (Debye): 1.1893
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1166.5996
Zero-point vibrational energy (Hartree): 0.111675
Internal energy at 0 K (Hartree): -490.988764
Internal energy at 298.15 K (Hartree): -490.980436
Enthalpy at 298.15 K (Hartree): -490.979492
Free energy at 298.15 K (Hartree): -491.021929
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1404.7284697111
Atomization energy at 298.15 K (kcal/mol): -1412.833375955
Atomization enthalpy at 298.15 K (kcal/mol): -1421.130299953
Atomization free energy at 298.15 K (kcal/mol): -1301.898569881