Molecule SMILES: CC1CC2(CCO)OC12
Rotational constants A, B, C (GHz): 4.92166, 0.78027, 0.75412
Dipole moment mu (Debye): 1.236
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1583.9056
Zero-point vibrational energy (Hartree): 0.180803
Internal energy at 0 K (Hartree): -424.190239
Internal energy at 298.15 K (Hartree): -424.180574
Enthalpy at 298.15 K (Hartree): -424.17963
Free energy at 298.15 K (Hartree): -424.225168
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -1964.3548011091
Atomization energy at 298.15 K (kcal/mol): -1976.9539268111
Atomization enthalpy at 298.15 K (kcal/mol): -1988.808826839
Atomization free energy at 298.15 K (kcal/mol): -1823.3911793491