Molecule SMILES: CN=C1OCC=C1CO
Rotational constants A, B, C (GHz): 2.5802, 1.24589, 0.85354
Dipole moment mu (Debye): 1.5233
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1335.2843
Zero-point vibrational energy (Hartree): 0.146682
Internal energy at 0 K (Hartree): -439.100623
Internal energy at 298.15 K (Hartree): -439.091154
Enthalpy at 298.15 K (Hartree): -439.09021
Free energy at 298.15 K (Hartree): -439.136607
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1759.858403135
Atomization energy at 298.15 K (kcal/mol): -1769.91423486
Atomization enthalpy at 298.15 K (kcal/mol): -1779.990146873
Atomization free energy at 298.15 K (kcal/mol): -1639.305139109