Molecule SMILES: COC1CC2(CO)CC12
Rotational constants A, B, C (GHz): 4.16309, 0.88381, 0.81956
Dipole moment mu (Debye): 0.8642
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1469.1855
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -424.181321
Internal energy at 298.15 K (Hartree): -424.171822
Enthalpy at 298.15 K (Hartree): -424.170878
Free energy at 298.15 K (Hartree): -424.215924
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1958.7586758471
Atomization energy at 298.15 K (kcal/mol): -1971.4619680431
Atomization enthalpy at 298.15 K (kcal/mol): -1983.316868071
Atomization free energy at 298.15 K (kcal/mol): -1817.5904861531