Molecule SMILES: CC1OC1CC1(C)CO1
Rotational constants A, B, C (GHz): 3.65626, 0.88896, 0.83848
Dipole moment mu (Debye): 2.3219
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3474
Electronic spatial extent r2 (Bohr^2): 1476.3913
Zero-point vibrational energy (Hartree): 0.179751
Internal energy at 0 K (Hartree): -424.194348
Internal energy at 298.15 K (Hartree): -424.184485
Enthalpy at 298.15 K (Hartree): -424.183541
Free energy at 298.15 K (Hartree): -424.229733
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -1966.9332355901
Atomization energy at 298.15 K (kcal/mol): -1979.40811451
Atomization enthalpy at 298.15 K (kcal/mol): -1991.263014538
Atomization free energy at 298.15 K (kcal/mol): -1826.2557579341