Molecule SMILES: CC1=CC2(CC1O2)C#C
Rotational constants A, B, C (GHz): 4.09637, 1.19379, 1.07279
Dipole moment mu (Debye): 2.0568
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1158.5832
Zero-point vibrational energy (Hartree): 0.134328
Internal energy at 0 K (Hartree): -384.6117
Internal energy at 298.15 K (Hartree): -384.603637
Enthalpy at 298.15 K (Hartree): -384.602692
Free energy at 298.15 K (Hartree): -384.643994
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1738.677464349
Atomization energy at 298.15 K (kcal/mol): -1748.7282760021
Atomization enthalpy at 298.15 K (kcal/mol): -1758.210564501
Atomization free energy at 298.15 K (kcal/mol): -1623.0583035901