Molecule SMILES: CC1(CO1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.95629, 1.88051, 1.45799
Dipole moment mu (Debye): 1.8604
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 878.8815
Zero-point vibrational energy (Hartree): 0.103562
Internal energy at 0 K (Hartree): -419.665059
Internal energy at 298.15 K (Hartree): -419.656738
Enthalpy at 298.15 K (Hartree): -419.655794
Free energy at 298.15 K (Hartree): -419.698699
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1402.999682416
Atomization energy at 298.15 K (kcal/mol): -1410.221055988
Atomization enthalpy at 298.15 K (kcal/mol): -1417.92561149
Atomization free energy at 298.15 K (kcal/mol): -1310.211181604