Molecule SMILES: CC1C2OCC(O)C12C
Rotational constants A, B, C (GHz): 1.79171, 1.73287, 1.59138
Dipole moment mu (Debye): 1.9206
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1069.0284
Zero-point vibrational energy (Hartree): 0.181448
Internal energy at 0 K (Hartree): -424.211556
Internal energy at 298.15 K (Hartree): -424.202099
Enthalpy at 298.15 K (Hartree): -424.201155
Free energy at 298.15 K (Hartree): -424.24573
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -1977.731410462
Atomization energy at 298.15 K (kcal/mol): -1990.461058036
Atomization enthalpy at 298.15 K (kcal/mol): -2002.3159580641
Atomization free energy at 298.15 K (kcal/mol): -1836.294019407