Molecule SMILES: CC1=CC2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.46995, 1.87075, 1.45086
Dipole moment mu (Debye): 1.4363
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 984.4986
Zero-point vibrational energy (Hartree): 0.159504
Internal energy at 0 K (Hartree): -385.883515
Internal energy at 298.15 K (Hartree): -385.875571
Enthalpy at 298.15 K (Hartree): -385.874627
Free energy at 298.15 K (Hartree): -385.91531
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1908.9012032701
Atomization energy at 298.15 K (kcal/mol): -1920.8037939821
Atomization enthalpy at 298.15 K (kcal/mol): -1931.472702
Atomization free energy at 298.15 K (kcal/mol): -1779.5979537481