Molecule SMILES: CC1(C)OC1CC1CO1
Rotational constants A, B, C (GHz): 4.22153, 0.77861, 0.72767
Dipole moment mu (Debye): 2.4001
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1631.5643
Zero-point vibrational energy (Hartree): 0.179492
Internal energy at 0 K (Hartree): -424.194356
Internal energy at 298.15 K (Hartree): -424.18436
Enthalpy at 298.15 K (Hartree): -424.183416
Free energy at 298.15 K (Hartree): -424.23015
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -1966.9382556621
Atomization energy at 298.15 K (kcal/mol): -1979.3296758851
Atomization enthalpy at 298.15 K (kcal/mol): -1991.184575913
Atomization free energy at 298.15 K (kcal/mol): -1826.517429187