Molecule SMILES: CC1C(O)C2COCC12
Rotational constants A, B, C (GHz): 2.34489, 1.73038, 1.43277
Dipole moment mu (Debye): 2.3164
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1030.6475
Zero-point vibrational energy (Hartree): 0.184901
Internal energy at 0 K (Hartree): -424.222126
Internal energy at 298.15 K (Hartree): -424.214127
Enthalpy at 298.15 K (Hartree): -424.213183
Free energy at 298.15 K (Hartree): -424.254434
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1984.3641805921
Atomization energy at 298.15 K (kcal/mol): -1998.0087362881
Atomization enthalpy at 298.15 K (kcal/mol): -2009.863636316
Atomization free energy at 298.15 K (kcal/mol): -1841.755857743