Molecule SMILES: CCN=C1C=COC=C1
Rotational constants A, B, C (GHz): 4.32783, 0.95116, 0.82955
Dipole moment mu (Debye): 2.0552
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1403.1071
Zero-point vibrational energy (Hartree): 0.14883
Internal energy at 0 K (Hartree): -401.972354
Internal energy at 298.15 K (Hartree): -401.96405
Enthalpy at 298.15 K (Hartree): -401.963105
Free energy at 298.15 K (Hartree): -402.006976
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1816.044303977
Atomization energy at 298.15 K (kcal/mol): -1826.831811196
Atomization enthalpy at 298.15 K (kcal/mol): -1836.9070957
Atomization free energy at 298.15 K (kcal/mol): -1694.892396365