Molecule SMILES: OC1CCC=C1CC#C
Rotational constants A, B, C (GHz): 3.05034, 1.0702, 0.85463
Dipole moment mu (Debye): 1.2898
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1363.8148
Zero-point vibrational energy (Hartree): 0.158267
Internal energy at 0 K (Hartree): -385.870128
Internal energy at 298.15 K (Hartree): -385.860899
Enthalpy at 298.15 K (Hartree): -385.859955
Free energy at 298.15 K (Hartree): -385.904678
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -1900.5007402871
Atomization energy at 298.15 K (kcal/mol): -1911.596981934
Atomization enthalpy at 298.15 K (kcal/mol): -1922.265889952
Atomization free energy at 298.15 K (kcal/mol): -1772.9262780601