Molecule SMILES: COC1C(C)C(C)C1O
Rotational constants A, B, C (GHz): 1.94269, 1.56229, 1.11328
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1238.518
Zero-point vibrational energy (Hartree): 0.204208
Internal energy at 0 K (Hartree): -425.409095
Internal energy at 298.15 K (Hartree): -425.398736
Enthalpy at 298.15 K (Hartree): -425.397792
Free energy at 298.15 K (Hartree): -425.444016
Heat capacity at 298.15 K (cal/mol K): 38.58
Atomization energy at 0 K (kcal/mol): -2101.346290899
Atomization energy at 298.15 K (kcal/mol): -2115.2870308431
Atomization enthalpy at 298.15 K (kcal/mol): -2128.327922881
Atomization free energy at 298.15 K (kcal/mol): -1947.006687295