Molecule SMILES: CC1COCC2CC1O2
Rotational constants A, B, C (GHz): 2.53798, 1.70681, 1.28895
Dipole moment mu (Debye): 0.8404
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1065.3078
Zero-point vibrational energy (Hartree): 0.184828
Internal energy at 0 K (Hartree): -424.217347
Internal energy at 298.15 K (Hartree): -424.209532
Enthalpy at 298.15 K (Hartree): -424.208588
Free energy at 298.15 K (Hartree): -424.249257
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1981.3653150811
Atomization energy at 298.15 K (kcal/mol): -1995.1253324331
Atomization enthalpy at 298.15 K (kcal/mol): -2006.980232461
Atomization free energy at 298.15 K (kcal/mol): -1838.50724365