Molecule SMILES: CC1COC11C2CC1C2
Rotational constants A, B, C (GHz): 2.92304, 1.57074, 1.2379
Dipole moment mu (Debye): 1.6227
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1089.35
Zero-point vibrational energy (Hartree): 0.183393
Internal energy at 0 K (Hartree): -387.02754
Internal energy at 298.15 K (Hartree): -387.019557
Enthalpy at 298.15 K (Hartree): -387.018613
Free energy at 298.15 K (Hartree): -387.060183
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1998.935567081
Atomization energy at 298.15 K (kcal/mol): -2012.59079043
Atomization enthalpy at 298.15 K (kcal/mol): -2024.445690458
Atomization free energy at 298.15 K (kcal/mol): -1856.793483419