Molecule SMILES: OCC12CC1N=COC2
Rotational constants A, B, C (GHz): 3.36964, 1.29721, 1.08288
Dipole moment mu (Debye): 1.3645
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1121.3171
Zero-point vibrational energy (Hartree): 0.149091
Internal energy at 0 K (Hartree): -439.074431
Internal energy at 298.15 K (Hartree): -439.06635
Enthalpy at 298.15 K (Hartree): -439.065406
Free energy at 298.15 K (Hartree): -439.10718
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1743.422687407
Atomization energy at 298.15 K (kcal/mol): -1754.3495016241
Atomization enthalpy at 298.15 K (kcal/mol): -1764.425413637
Atomization free energy at 298.15 K (kcal/mol): -1620.8394317661