Molecule SMILES: CC1=CC2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.22798, 1.70494, 1.31685
Dipole moment mu (Debye): 1.3342
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1091.4887
Zero-point vibrational energy (Hartree): 0.181385
Internal energy at 0 K (Hartree): -387.095677
Internal energy at 298.15 K (Hartree): -387.086542
Enthalpy at 298.15 K (Hartree): -387.085598
Free energy at 298.15 K (Hartree): -387.128657
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -2041.6921478141
Atomization energy at 298.15 K (kcal/mol): -2054.6244807951
Atomization enthalpy at 298.15 K (kcal/mol): -2066.479380823
Atomization free energy at 298.15 K (kcal/mol): -1899.761534685