Molecule SMILES: CC(O)C1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.06987, 1.47077, 1.23252
Dipole moment mu (Debye): 1.9055
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1127.9832
Zero-point vibrational energy (Hartree): 0.157027
Internal energy at 0 K (Hartree): -460.158846
Internal energy at 298.15 K (Hartree): -460.149338
Enthalpy at 298.15 K (Hartree): -460.148393
Free energy at 298.15 K (Hartree): -460.192826
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -1808.3221782231
Atomization energy at 298.15 K (kcal/mol): -1819.2420898411
Atomization enthalpy at 298.15 K (kcal/mol): -1829.91037035
Atomization free energy at 298.15 K (kcal/mol): -1679.8779885221