Molecule SMILES: CC1OC2CC12CCO
Rotational constants A, B, C (GHz): 2.95897, 0.98064, 0.84823
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1424.731
Zero-point vibrational energy (Hartree): 0.180898
Internal energy at 0 K (Hartree): -424.181049
Internal energy at 298.15 K (Hartree): -424.171453
Enthalpy at 298.15 K (Hartree): -424.170509
Free energy at 298.15 K (Hartree): -424.215826
Heat capacity at 298.15 K (cal/mol K): 35.567
Atomization energy at 0 K (kcal/mol): -1958.587993399
Atomization energy at 298.15 K (kcal/mol): -1971.2304172221
Atomization enthalpy at 298.15 K (kcal/mol): -1983.08531725
Atomization free energy at 298.15 K (kcal/mol): -1817.5289902711