Molecule SMILES: CC1N=COC1CC#C
Rotational constants A, B, C (GHz): 3.16681, 1.15561, 0.90671
Dipole moment mu (Debye): 1.2617
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1277.7081
Zero-point vibrational energy (Hartree): 0.146918
Internal energy at 0 K (Hartree): -401.931636
Internal energy at 298.15 K (Hartree): -401.922736
Enthalpy at 298.15 K (Hartree): -401.921792
Free energy at 298.15 K (Hartree): -401.966063
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1790.4933925151
Atomization energy at 298.15 K (kcal/mol): -1800.90690437
Atomization enthalpy at 298.15 K (kcal/mol): -1810.982816383
Atomization free energy at 298.15 K (kcal/mol): -1669.219120648