Molecule SMILES: CC#CC1COCC=C1
Rotational constants A, B, C (GHz): 4.3854, 0.81519, 0.73056
Dipole moment mu (Debye): 1.3306
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1587.27
Zero-point vibrational energy (Hartree): 0.159183
Internal energy at 0 K (Hartree): -385.869665
Internal energy at 298.15 K (Hartree): -385.860444
Enthalpy at 298.15 K (Hartree): -385.8595
Free energy at 298.15 K (Hartree): -385.907053
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1900.21020362
Atomization energy at 298.15 K (kcal/mol): -1911.311465339
Atomization enthalpy at 298.15 K (kcal/mol): -1921.980373357
Atomization free energy at 298.15 K (kcal/mol): -1774.4166119351