Molecule SMILES: CC1CC1(O)C#CC#C
Rotational constants A, B, C (GHz): 4.51668, 0.70275, 0.67879
Dipole moment mu (Debye): 1.2014
Isotropic polarizability alpha (Bohr^3): 95.25
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1685.8914
Zero-point vibrational energy (Hartree): 0.132463
Internal energy at 0 K (Hartree): -384.621901
Internal energy at 298.15 K (Hartree): -384.612142
Enthalpy at 298.15 K (Hartree): -384.611198
Free energy at 298.15 K (Hartree): -384.656509
Heat capacity at 298.15 K (cal/mol K): 36.073
Atomization energy at 0 K (kcal/mol): -1745.078683658
Atomization energy at 298.15 K (kcal/mol): -1754.0652400471
Atomization enthalpy at 298.15 K (kcal/mol): -1763.548156055
Atomization free energy at 298.15 K (kcal/mol): -1630.9115787251