Molecule SMILES: CC1COC11CC1(C)O
Rotational constants A, B, C (GHz): 2.56731, 1.35134, 1.10325
Dipole moment mu (Debye): 2.4505
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1207.8674
Zero-point vibrational energy (Hartree): 0.179561
Internal energy at 0 K (Hartree): -424.190648
Internal energy at 298.15 K (Hartree): -424.180813
Enthalpy at 298.15 K (Hartree): -424.179869
Free energy at 298.15 K (Hartree): -424.225163
Heat capacity at 298.15 K (cal/mol K): 36.897
Atomization energy at 0 K (kcal/mol): -1964.6114522901
Atomization energy at 298.15 K (kcal/mol): -1977.103901462
Atomization enthalpy at 298.15 K (kcal/mol): -1988.95880149
Atomization free energy at 298.15 K (kcal/mol): -1823.388041804