Molecule SMILES: CC1(C)C(O)C2COC12
Rotational constants A, B, C (GHz): 2.2345, 1.65133, 1.39872
Dipole moment mu (Debye): 2.7606
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1067.8424
Zero-point vibrational energy (Hartree): 0.181362
Internal energy at 0 K (Hartree): -424.192514
Internal energy at 298.15 K (Hartree): -424.183394
Enthalpy at 298.15 K (Hartree): -424.18245
Free energy at 298.15 K (Hartree): -424.225841
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -1965.7823840841
Atomization energy at 298.15 K (kcal/mol): -1978.7235021911
Atomization enthalpy at 298.15 K (kcal/mol): -1990.5784022191
Atomization free energy at 298.15 K (kcal/mol): -1823.813492906