Molecule SMILES: CC1=CC2CC2(C)C1O
Rotational constants A, B, C (GHz): 2.56272, 1.49897, 1.16646
Dipole moment mu (Debye): 1.3403
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1157.0042
Zero-point vibrational energy (Hartree): 0.181794
Internal energy at 0 K (Hartree): -387.097526
Internal energy at 298.15 K (Hartree): -387.088333
Enthalpy at 298.15 K (Hartree): -387.087389
Free energy at 298.15 K (Hartree): -387.130735
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -2042.8524119551
Atomization energy at 298.15 K (kcal/mol): -2055.7483494141
Atomization enthalpy at 298.15 K (kcal/mol): -2067.603249442
Atomization free energy at 298.15 K (kcal/mol): -1901.0654983871