Molecule SMILES: OCC1C2CN=COC12
Rotational constants A, B, C (GHz): 2.63973, 1.46042, 1.31181
Dipole moment mu (Debye): 2.0593
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1045.3505
Zero-point vibrational energy (Hartree): 0.149626
Internal energy at 0 K (Hartree): -439.069084
Internal energy at 298.15 K (Hartree): -439.061112
Enthalpy at 298.15 K (Hartree): -439.060168
Free energy at 298.15 K (Hartree): -439.102149
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1740.067396784
Atomization energy at 298.15 K (kcal/mol): -1751.062609482
Atomization enthalpy at 298.15 K (kcal/mol): -1761.138521495
Atomization free energy at 298.15 K (kcal/mol): -1617.682433987