Molecule SMILES: CC(O)(C=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.08478, 1.58235, 1.32451
Dipole moment mu (Debye): 1.7102
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1079.5251
Zero-point vibrational energy (Hartree): 0.155472
Internal energy at 0 K (Hartree): -460.154602
Internal energy at 298.15 K (Hartree): -460.144948
Enthalpy at 298.15 K (Hartree): -460.144003
Free energy at 298.15 K (Hartree): -460.188576
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -1805.6590300271
Atomization energy at 298.15 K (kcal/mol): -1816.487325331
Atomization enthalpy at 298.15 K (kcal/mol): -1827.15560584
Atomization free energy at 298.15 K (kcal/mol): -1677.2110752721