Molecule SMILES: CC1(CO1)C1=COC=C1
Rotational constants A, B, C (GHz): 3.68315, 1.23152, 0.99688
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1172.1406
Zero-point vibrational energy (Hartree): 0.135811
Internal energy at 0 K (Hartree): -421.834258
Internal energy at 298.15 K (Hartree): -421.826321
Enthalpy at 298.15 K (Hartree): -421.825377
Free energy at 298.15 K (Hartree): -421.867118
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1741.658759608
Atomization energy at 298.15 K (kcal/mol): -1751.788009886
Atomization enthalpy at 298.15 K (kcal/mol): -1761.270925894
Atomization free energy at 298.15 K (kcal/mol): -1626.138745271