Molecule SMILES: C1CC1C12COCC1O2
Rotational constants A, B, C (GHz): 4.08543, 1.20488, 1.0696
Dipole moment mu (Debye): 2.3381
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1165.8232
Zero-point vibrational energy (Hartree): 0.159988
Internal energy at 0 K (Hartree): -422.99589
Internal energy at 298.15 K (Hartree): -422.98806
Enthalpy at 298.15 K (Hartree): -422.987116
Free energy at 298.15 K (Hartree): -423.02846
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1842.741674382
Atomization energy at 298.15 K (kcal/mol): -1854.7151736111
Atomization enthalpy at 298.15 K (kcal/mol): -1865.3840816291
Atomization free energy at 298.15 K (kcal/mol): -1713.6687206631