Molecule SMILES: O=CCC(CC#C)C#C
Rotational constants A, B, C (GHz): 2.97891, 0.85172, 0.70906
Dipole moment mu (Debye): 2.248
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1548.4059
Zero-point vibrational energy (Hartree): 0.131183
Internal energy at 0 K (Hartree): -384.627806
Internal energy at 298.15 K (Hartree): -384.617612
Enthalpy at 298.15 K (Hartree): -384.616667
Free energy at 298.15 K (Hartree): -384.664033
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -1748.7841243031
Atomization energy at 298.15 K (kcal/mol): -1757.497714277
Atomization enthalpy at 298.15 K (kcal/mol): -1766.980002776
Atomization free energy at 298.15 K (kcal/mol): -1635.6329564411