Molecule SMILES: CN=C1OC2COC1C2
Rotational constants A, B, C (GHz): 3.54205, 1.33173, 1.26163
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1075.5842
Zero-point vibrational energy (Hartree): 0.149429
Internal energy at 0 K (Hartree): -439.093005
Internal energy at 298.15 K (Hartree): -439.085382
Enthalpy at 298.15 K (Hartree): -439.084437
Free energy at 298.15 K (Hartree): -439.125659
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1755.078039573
Atomization energy at 298.15 K (kcal/mol): -1766.292252912
Atomization enthalpy at 298.15 K (kcal/mol): -1776.367537416
Atomization free energy at 298.15 K (kcal/mol): -1632.435170577