Molecule SMILES: OC12CCN=C3OC1C23
Rotational constants A, B, C (GHz): 2.66305, 2.11797, 1.39388
Dipole moment mu (Debye): 3.0626
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 900.8066
Zero-point vibrational energy (Hartree): 0.124433
Internal energy at 0 K (Hartree): -437.7915
Internal energy at 298.15 K (Hartree): -437.784613
Enthalpy at 298.15 K (Hartree): -437.783669
Free energy at 298.15 K (Hartree): -437.822272
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1566.223558442
Atomization energy at 298.15 K (kcal/mol): -1576.122512917
Atomization enthalpy at 298.15 K (kcal/mol): -1585.01243292
Atomization free energy at 298.15 K (kcal/mol): -1455.77067928