Molecule SMILES: CC1(C)C2COC1CO2
Rotational constants A, B, C (GHz): 2.30365, 1.98035, 1.55054
Dipole moment mu (Debye): 1.3486
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 979.4259
Zero-point vibrational energy (Hartree): 0.183824
Internal energy at 0 K (Hartree): -424.230112
Internal energy at 298.15 K (Hartree): -424.222082
Enthalpy at 298.15 K (Hartree): -424.221138
Free energy at 298.15 K (Hartree): -424.261914
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1989.3754674661
Atomization energy at 298.15 K (kcal/mol): -2003.0005703831
Atomization enthalpy at 298.15 K (kcal/mol): -2014.855470411
Atomization free energy at 298.15 K (kcal/mol): -1846.449625063