Molecule SMILES: CC1C=CC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.95832, 1.36877, 1.10947
Dipole moment mu (Debye): 1.3155
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1179.9119
Zero-point vibrational energy (Hartree): 0.182578
Internal energy at 0 K (Hartree): -387.089888
Internal energy at 298.15 K (Hartree): -387.081038
Enthalpy at 298.15 K (Hartree): -387.080093
Free energy at 298.15 K (Hartree): -387.123156
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -2038.059498213
Atomization energy at 298.15 K (kcal/mol): -2051.1706712591
Atomization enthalpy at 298.15 K (kcal/mol): -2063.024943778
Atomization free energy at 298.15 K (kcal/mol): -1896.3096076761