Molecule SMILES: CC1(CO1)C#CCC#C
Rotational constants A, B, C (GHz): 3.93593, 0.67025, 0.63991
Dipole moment mu (Debye): 1.5395
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1774.7271
Zero-point vibrational energy (Hartree): 0.132062
Internal energy at 0 K (Hartree): -384.603823
Internal energy at 298.15 K (Hartree): -384.59393
Enthalpy at 298.15 K (Hartree): -384.592986
Free energy at 298.15 K (Hartree): -384.640687
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1733.734575956
Atomization energy at 298.15 K (kcal/mol): -1742.637046139
Atomization enthalpy at 298.15 K (kcal/mol): -1752.119962147
Atomization free energy at 298.15 K (kcal/mol): -1620.983131327