Molecule SMILES: OCC1CCN=COC1
Rotational constants A, B, C (GHz): 3.08877, 1.11991, 0.86912
Dipole moment mu (Debye): 3.3828
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1326.7541
Zero-point vibrational energy (Hartree): 0.172185
Internal energy at 0 K (Hartree): -440.283029
Internal energy at 298.15 K (Hartree): -440.27406
Enthalpy at 298.15 K (Hartree): -440.273116
Free energy at 298.15 K (Hartree): -440.317168
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1873.977189875
Atomization energy at 298.15 K (kcal/mol): -1886.1238815881
Atomization enthalpy at 298.15 K (kcal/mol): -1897.385785611
Atomization free energy at 298.15 K (kcal/mol): -1738.895209972