Molecule SMILES: OC12CC1N=COC2
Rotational constants A, B, C (GHz): 3.72703, 2.13896, 1.65649
Dipole moment mu (Debye): 2.6639
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 780.683
Zero-point vibrational energy (Hartree): 0.120049
Internal energy at 0 K (Hartree): -399.786751
Internal energy at 298.15 K (Hartree): -399.780004
Enthalpy at 298.15 K (Hartree): -399.77906
Free energy at 298.15 K (Hartree): -399.817355
Heat capacity at 298.15 K (cal/mol K): 26.163
Atomization energy at 0 K (kcal/mol): -1467.091569149
Atomization energy at 298.15 K (kcal/mol): -1476.1891946311
Atomization enthalpy at 298.15 K (kcal/mol): -1484.486746138
Atomization free energy at 298.15 K (kcal/mol): -1365.6603868801