Molecule SMILES: COC1(CC1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.58465, 1.35334, 1.15197
Dipole moment mu (Debye): 1.6384
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1186.6116
Zero-point vibrational energy (Hartree): 0.179588
Internal energy at 0 K (Hartree): -424.178608
Internal energy at 298.15 K (Hartree): -424.168839
Enthalpy at 298.15 K (Hartree): -424.167895
Free energy at 298.15 K (Hartree): -424.213327
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -1957.0562439301
Atomization energy at 298.15 K (kcal/mol): -1969.590108696
Atomization enthalpy at 298.15 K (kcal/mol): -1981.445008724
Atomization free energy at 298.15 K (kcal/mol): -1815.96084528