Molecule SMILES: C1CC2(C1)CC1COC21
Rotational constants A, B, C (GHz): 3.47081, 1.34327, 1.19203
Dipole moment mu (Debye): 1.6072
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1125.0649
Zero-point vibrational energy (Hartree): 0.184031
Internal energy at 0 K (Hartree): -387.043991
Internal energy at 298.15 K (Hartree): -387.036236
Enthalpy at 298.15 K (Hartree): -387.035291
Free energy at 298.15 K (Hartree): -387.076436
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -2009.2587176401
Atomization energy at 298.15 K (kcal/mol): -2023.0570130411
Atomization enthalpy at 298.15 K (kcal/mol): -2034.91128556
Atomization free energy at 298.15 K (kcal/mol): -1866.9923871961