Molecule SMILES: CC1CC2OC2(C)C1O
Rotational constants A, B, C (GHz): 2.63091, 1.46166, 1.20136
Dipole moment mu (Debye): 2.3817
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1141.6638
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -424.231018
Internal energy at 298.15 K (Hartree): -424.222021
Enthalpy at 298.15 K (Hartree): -424.221077
Free energy at 298.15 K (Hartree): -424.264478
Heat capacity at 298.15 K (cal/mol K): 34.965
Atomization energy at 0 K (kcal/mol): -1989.9439906201
Atomization energy at 298.15 K (kcal/mol): -2002.962292334
Atomization enthalpy at 298.15 K (kcal/mol): -2014.817192362
Atomization free energy at 298.15 K (kcal/mol): -1848.058558139