Molecule SMILES: CC1(O)CC2C(O)C2C1
Rotational constants A, B, C (GHz): 2.91505, 1.30613, 1.19952
Dipole moment mu (Debye): 0.4651
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1141.9075
Zero-point vibrational energy (Hartree): 0.182256
Internal energy at 0 K (Hartree): -424.222538
Internal energy at 298.15 K (Hartree): -424.213636
Enthalpy at 298.15 K (Hartree): -424.212692
Free energy at 298.15 K (Hartree): -424.255569
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1984.6227143001
Atomization energy at 298.15 K (kcal/mol): -1997.7006293691
Atomization enthalpy at 298.15 K (kcal/mol): -2009.555529397
Atomization free energy at 298.15 K (kcal/mol): -1842.468080458