Molecule SMILES: CC1(C)C(O)C1C1CO1
Rotational constants A, B, C (GHz): 2.73156, 1.21945, 1.14819
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1211.7069
Zero-point vibrational energy (Hartree): 0.180594
Internal energy at 0 K (Hartree): -424.189978
Internal energy at 298.15 K (Hartree): -424.180332
Enthalpy at 298.15 K (Hartree): -424.179388
Free energy at 298.15 K (Hartree): -424.22418
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1964.1910212601
Atomization energy at 298.15 K (kcal/mol): -1976.8020696331
Atomization enthalpy at 298.15 K (kcal/mol): -1988.6569696611
Atomization free energy at 298.15 K (kcal/mol): -1822.771200457