Molecule SMILES: C1CC2N=COC2CO1
Rotational constants A, B, C (GHz): 3.38769, 1.50799, 1.10723
Dipole moment mu (Debye): 0.7669
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1061.3539
Zero-point vibrational energy (Hartree): 0.151545
Internal energy at 0 K (Hartree): -439.091339
Internal energy at 298.15 K (Hartree): -439.084545
Enthalpy at 298.15 K (Hartree): -439.083601
Free energy at 298.15 K (Hartree): -439.122398
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1754.032609579
Atomization energy at 298.15 K (kcal/mol): -1765.767027879
Atomization enthalpy at 298.15 K (kcal/mol): -1775.842939892
Atomization free energy at 298.15 K (kcal/mol): -1630.388863728