Molecule SMILES: CC1C2COC(C)C1O2
Rotational constants A, B, C (GHz): 2.19284, 1.71809, 1.54053
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1032.609
Zero-point vibrational energy (Hartree): 0.183617
Internal energy at 0 K (Hartree): -424.213576
Internal energy at 298.15 K (Hartree): -424.205368
Enthalpy at 298.15 K (Hartree): -424.204423
Free energy at 298.15 K (Hartree): -424.245725
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1978.9989786421
Atomization energy at 298.15 K (kcal/mol): -1992.5123849571
Atomization enthalpy at 298.15 K (kcal/mol): -2004.3666574761
Atomization free energy at 298.15 K (kcal/mol): -1836.290881862