Molecule SMILES: CC1OC2CC(C)(C2)O1
Rotational constants A, B, C (GHz): 2.74085, 1.59527, 1.23953
Dipole moment mu (Debye): 1.3633
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1099.6126
Zero-point vibrational energy (Hartree): 0.182416
Internal energy at 0 K (Hartree): -424.223143
Internal energy at 298.15 K (Hartree): -424.214845
Enthalpy at 298.15 K (Hartree): -424.213901
Free energy at 298.15 K (Hartree): -424.255316
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1985.0023572451
Atomization energy at 298.15 K (kcal/mol): -1998.4592877501
Atomization enthalpy at 298.15 K (kcal/mol): -2010.314187778
Atomization free energy at 298.15 K (kcal/mol): -1842.3093206811