Molecule SMILES: CC1C=CC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.23666, 2.02292, 1.34349
Dipole moment mu (Debye): 1.6244
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1038.9855
Zero-point vibrational energy (Hartree): 0.183012
Internal energy at 0 K (Hartree): -387.088
Internal energy at 298.15 K (Hartree): -387.079809
Enthalpy at 298.15 K (Hartree): -387.078865
Free energy at 298.15 K (Hartree): -387.11999
Heat capacity at 298.15 K (cal/mol K): 33.378
Atomization energy at 0 K (kcal/mol): -2036.8747612211
Atomization energy at 298.15 K (kcal/mol): -2050.3994626981
Atomization enthalpy at 298.15 K (kcal/mol): -2062.254362726
Atomization free energy at 298.15 K (kcal/mol): -1894.322914182