Molecule SMILES: CC#CC1=CCCC1O
Rotational constants A, B, C (GHz): 3.44166, 0.89394, 0.75712
Dipole moment mu (Debye): 1.5044
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1553.3221
Zero-point vibrational energy (Hartree): 0.158409
Internal energy at 0 K (Hartree): -385.886797
Internal energy at 298.15 K (Hartree): -385.877039
Enthalpy at 298.15 K (Hartree): -385.876095
Free energy at 298.15 K (Hartree): -385.923509
Heat capacity at 298.15 K (cal/mol K): 34.511
Atomization energy at 0 K (kcal/mol): -1910.9606878081
Atomization energy at 298.15 K (kcal/mol): -1921.7249771941
Atomization enthalpy at 298.15 K (kcal/mol): -1932.393885212
Atomization free energy at 298.15 K (kcal/mol): -1784.7429000391