Molecule SMILES: O=COC1CC1CC#C
Rotational constants A, B, C (GHz): 4.11797, 0.74651, 0.68997
Dipole moment mu (Debye): 3.5766
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1598.2915
Zero-point vibrational energy (Hartree): 0.133012
Internal energy at 0 K (Hartree): -421.793782
Internal energy at 298.15 K (Hartree): -421.784361
Enthalpy at 298.15 K (Hartree): -421.783417
Free energy at 298.15 K (Hartree): -421.829381
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1716.2597053241
Atomization energy at 298.15 K (kcal/mol): -1725.457732246
Atomization enthalpy at 298.15 K (kcal/mol): -1734.940648254
Atomization free energy at 298.15 K (kcal/mol): -1602.458438138