Molecule SMILES: CC1COCC(C)C1O
Rotational constants A, B, C (GHz): 2.25085, 1.49706, 1.06226
Dipole moment mu (Debye): 2.071
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1237.5321
Zero-point vibrational energy (Hartree): 0.206102
Internal energy at 0 K (Hartree): -425.441691
Internal energy at 298.15 K (Hartree): -425.432108
Enthalpy at 298.15 K (Hartree): -425.431164
Free energy at 298.15 K (Hartree): -425.475281
Heat capacity at 298.15 K (cal/mol K): 37.079
Atomization energy at 0 K (kcal/mol): -2121.8005742631
Atomization energy at 298.15 K (kcal/mol): -2136.2282611911
Atomization enthalpy at 298.15 K (kcal/mol): -2149.269153229
Atomization free energy at 298.15 K (kcal/mol): -1966.62575618