Molecule SMILES: CC1(O)CC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.71758, 1.29383, 1.04731
Dipole moment mu (Debye): 2.6623
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1226.6063
Zero-point vibrational energy (Hartree): 0.179375
Internal energy at 0 K (Hartree): -424.188849
Internal energy at 298.15 K (Hartree): -424.178877
Enthalpy at 298.15 K (Hartree): -424.177933
Free energy at 298.15 K (Hartree): -424.223452
Heat capacity at 298.15 K (cal/mol K): 37.508
Atomization energy at 0 K (kcal/mol): -1963.4825635991
Atomization energy at 298.15 K (kcal/mol): -1975.8890440381
Atomization enthalpy at 298.15 K (kcal/mol): -1987.743944066
Atomization free energy at 298.15 K (kcal/mol): -1822.314373905