Molecule SMILES: CC1CC2(O)COCC12
Rotational constants A, B, C (GHz): 2.25372, 1.73373, 1.28796
Dipole moment mu (Debye): 1.2153
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1078.2002
Zero-point vibrational energy (Hartree): 0.1831
Internal energy at 0 K (Hartree): -424.221569
Internal energy at 298.15 K (Hartree): -424.213021
Enthalpy at 298.15 K (Hartree): -424.212077
Free energy at 298.15 K (Hartree): -424.254473
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1984.0146580791
Atomization energy at 298.15 K (kcal/mol): -1997.3147113341
Atomization enthalpy at 298.15 K (kcal/mol): -2009.1696113621
Atomization free energy at 298.15 K (kcal/mol): -1841.780330594