Molecule SMILES: CC1(O)CC2(O)CC1C2
Rotational constants A, B, C (GHz): 2.9451, 1.33185, 1.30539
Dipole moment mu (Debye): 2.4958
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1099.5911
Zero-point vibrational energy (Hartree): 0.182284
Internal energy at 0 K (Hartree): -424.220541
Internal energy at 298.15 K (Hartree): -424.211964
Enthalpy at 298.15 K (Hartree): -424.21102
Free energy at 298.15 K (Hartree): -424.25272
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -1983.3695788271
Atomization energy at 298.15 K (kcal/mol): -1996.6514343211
Atomization enthalpy at 298.15 K (kcal/mol): -2008.506334349
Atomization free energy at 298.15 K (kcal/mol): -1840.680307317