Molecule SMILES: CC#CC1=CC2CC1O2
Rotational constants A, B, C (GHz): 5.36966, 0.82736, 0.8027
Dipole moment mu (Debye): 2.0232
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1480.661
Zero-point vibrational energy (Hartree): 0.135645
Internal energy at 0 K (Hartree): -384.62454
Internal energy at 298.15 K (Hartree): -384.616306
Enthalpy at 298.15 K (Hartree): -384.615362
Free energy at 298.15 K (Hartree): -384.659673
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1746.7346799091
Atomization energy at 298.15 K (kcal/mol): -1756.6781875231
Atomization enthalpy at 298.15 K (kcal/mol): -1766.161103531
Atomization free energy at 298.15 K (kcal/mol): -1632.8970172011