Molecule SMILES: CC1C=CC2C(O)CC12
Rotational constants A, B, C (GHz): 2.94428, 1.34938, 1.15206
Dipole moment mu (Debye): 1.742
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1155.6756
Zero-point vibrational energy (Hartree): 0.184045
Internal energy at 0 K (Hartree): -387.092333
Internal energy at 298.15 K (Hartree): -387.084103
Enthalpy at 298.15 K (Hartree): -387.083159
Free energy at 298.15 K (Hartree): -387.124851
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -2039.5937577181
Atomization energy at 298.15 K (kcal/mol): -2053.0939863441
Atomization enthalpy at 298.15 K (kcal/mol): -2064.948886372
Atomization free energy at 298.15 K (kcal/mol): -1897.3732354311