Molecule SMILES: CC1C2COCC12C#C
Rotational constants A, B, C (GHz): 2.60687, 1.42374, 1.20035
Dipole moment mu (Debye): 1.0847
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1119.1848
Zero-point vibrational energy (Hartree): 0.158995
Internal energy at 0 K (Hartree): -385.851895
Internal energy at 298.15 K (Hartree): -385.843291
Enthalpy at 298.15 K (Hartree): -385.842347
Free energy at 298.15 K (Hartree): -385.884695
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1889.0593686901
Atomization energy at 298.15 K (kcal/mol): -1900.5478034621
Atomization enthalpy at 298.15 K (kcal/mol): -1911.21671148
Atomization free energy at 298.15 K (kcal/mol): -1760.3867657131