Molecule SMILES: COC12CC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.47865, 1.22808, 1.14227
Dipole moment mu (Debye): 1.8417
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1144.8841
Zero-point vibrational energy (Hartree): 0.157622
Internal energy at 0 K (Hartree): -422.925182
Internal energy at 298.15 K (Hartree): -422.916578
Enthalpy at 298.15 K (Hartree): -422.915634
Free energy at 298.15 K (Hartree): -422.958227
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1798.3717680101
Atomization energy at 298.15 K (kcal/mol): -1809.8595752731
Atomization enthalpy at 298.15 K (kcal/mol): -1820.528483291
Atomization free energy at 298.15 K (kcal/mol): -1669.5968810661