Molecule SMILES: COCC1C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.65472, 0.91324, 0.83928
Dipole moment mu (Debye): 1.75
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1538.5355
Zero-point vibrational energy (Hartree): 0.20224
Internal energy at 0 K (Hartree): -425.401413
Internal energy at 298.15 K (Hartree): -425.390216
Enthalpy at 298.15 K (Hartree): -425.389272
Free energy at 298.15 K (Hartree): -425.437891
Heat capacity at 298.15 K (cal/mol K): 40.314
Atomization energy at 0 K (kcal/mol): -2096.5257667611
Atomization energy at 298.15 K (kcal/mol): -2109.9406541631
Atomization enthalpy at 298.15 K (kcal/mol): -2122.981546201
Atomization free energy at 298.15 K (kcal/mol): -1943.16319467