Molecule SMILES: CC1(CO1)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.65251, 1.30746, 1.03733
Dipole moment mu (Debye): 2.0098
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1143.4748
Zero-point vibrational energy (Hartree): 0.135801
Internal energy at 0 K (Hartree): -421.83656
Internal energy at 298.15 K (Hartree): -421.828627
Enthalpy at 298.15 K (Hartree): -421.827683
Free energy at 298.15 K (Hartree): -421.869374
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1743.1032853261
Atomization energy at 298.15 K (kcal/mol): -1753.23504564
Atomization enthalpy at 298.15 K (kcal/mol): -1762.717961648
Atomization free energy at 298.15 K (kcal/mol): -1627.554405575