Molecule SMILES: CN=C1OCOC1C
Rotational constants A, B, C (GHz): 3.45728, 1.73777, 1.2797
Dipole moment mu (Debye): 1.2353
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 978.7651
Zero-point vibrational energy (Hartree): 0.141718
Internal energy at 0 K (Hartree): -401.01234
Internal energy at 298.15 K (Hartree): -401.003961
Enthalpy at 298.15 K (Hartree): -401.003017
Free energy at 298.15 K (Hartree): -401.045705
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1608.308077036
Atomization energy at 298.15 K (kcal/mol): -1618.158713318
Atomization enthalpy at 298.15 K (kcal/mol): -1627.642256835
Atomization free energy at 298.15 K (kcal/mol): -1495.238485344