Molecule SMILES: CC1(CO)C2CC1OC2
Rotational constants A, B, C (GHz): 2.57542, 1.57102, 1.27877
Dipole moment mu (Debye): 1.5996
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1077.8438
Zero-point vibrational energy (Hartree): 0.183455
Internal energy at 0 K (Hartree): -424.192984
Internal energy at 298.15 K (Hartree): -424.184487
Enthalpy at 298.15 K (Hartree): -424.183543
Free energy at 298.15 K (Hartree): -424.22596
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1966.0773133141
Atomization energy at 298.15 K (kcal/mol): -1979.409369528
Atomization enthalpy at 298.15 K (kcal/mol): -1991.264269556
Atomization free energy at 298.15 K (kcal/mol): -1823.888166477