Molecule SMILES: C1CC1C1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.82857, 1.40842, 1.09967
Dipole moment mu (Debye): 2.5915
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1145.688
Zero-point vibrational energy (Hartree): 0.158214
Internal energy at 0 K (Hartree): -422.962408
Internal energy at 298.15 K (Hartree): -422.953906
Enthalpy at 298.15 K (Hartree): -422.952962
Free energy at 298.15 K (Hartree): -422.996132
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1821.7314180441
Atomization energy at 298.15 K (kcal/mol): -1833.2832312251
Atomization enthalpy at 298.15 K (kcal/mol): -1843.9521392431
Atomization free energy at 298.15 K (kcal/mol): -1693.382609711