Molecule SMILES: CCN=c1[nH]c(co1)C
Rotational constants A, B, C (GHz): 6.118, 0.79535, 0.71319
Dipole moment mu (Debye): 3.7004
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1624.2296
Zero-point vibrational energy (Hartree): 0.158038
Internal energy at 0 K (Hartree): -419.238062
Internal energy at 298.15 K (Hartree): -419.228264
Enthalpy at 298.15 K (Hartree): -419.22732
Free energy at 298.15 K (Hartree): -419.274024
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1833.831674091
Atomization energy at 298.15 K (kcal/mol): -1844.5696080991
Atomization enthalpy at 298.15 K (kcal/mol): -1855.238516117
Atomization free energy at 298.15 K (kcal/mol): -1706.527040734