Molecule SMILES: COC(C)C(C)C1CO1
Rotational constants A, B, C (GHz): 3.06433, 0.96549, 0.82483
Dipole moment mu (Debye): 0.7219
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1490.2522
Zero-point vibrational energy (Hartree): 0.203139
Internal energy at 0 K (Hartree): -425.396117
Internal energy at 298.15 K (Hartree): -425.385443
Enthalpy at 298.15 K (Hartree): -425.384499
Free energy at 298.15 K (Hartree): -425.432355
Heat capacity at 298.15 K (cal/mol K): 38.588
Atomization energy at 0 K (kcal/mol): -2093.2024790971
Atomization energy at 298.15 K (kcal/mol): -2106.9455537061
Atomization enthalpy at 298.15 K (kcal/mol): -2119.986445744
Atomization free energy at 298.15 K (kcal/mol): -1939.689304846