Molecule SMILES: CC1=CC(O)C2(CC2)C1
Rotational constants A, B, C (GHz): 2.62798, 1.34201, 1.00462
Dipole moment mu (Debye): 2.0205
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1256.2747
Zero-point vibrational energy (Hartree): 0.182381
Internal energy at 0 K (Hartree): -387.096022
Internal energy at 298.15 K (Hartree): -387.087043
Enthalpy at 298.15 K (Hartree): -387.086099
Free energy at 298.15 K (Hartree): -387.129881
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -2041.9086384191
Atomization energy at 298.15 K (kcal/mol): -2054.9388628041
Atomization enthalpy at 298.15 K (kcal/mol): -2066.793762832
Atomization free energy at 298.15 K (kcal/mol): -1900.5296057011