Molecule SMILES: CC12CCC1=CC(O)C2
Rotational constants A, B, C (GHz): 2.84372, 1.43269, 1.21233
Dipole moment mu (Debye): 2.1312
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1120.6424
Zero-point vibrational energy (Hartree): 0.182974
Internal energy at 0 K (Hartree): -387.076338
Internal energy at 298.15 K (Hartree): -387.067773
Enthalpy at 298.15 K (Hartree): -387.066829
Free energy at 298.15 K (Hartree): -387.109
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -2029.5567512631
Atomization energy at 298.15 K (kcal/mol): -2042.8467643741
Atomization enthalpy at 298.15 K (kcal/mol): -2054.701664402
Atomization free energy at 298.15 K (kcal/mol): -1887.4265902721