Molecule SMILES: CC1(CC(O)C=O)CO1
Rotational constants A, B, C (GHz): 3.58639, 0.90692, 0.80191
Dipole moment mu (Debye): 2.3862
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1434.8772
Zero-point vibrational energy (Hartree): 0.155928
Internal energy at 0 K (Hartree): -460.152791
Internal energy at 298.15 K (Hartree): -460.143105
Enthalpy at 298.15 K (Hartree): -460.142161
Free energy at 298.15 K (Hartree): -460.188019
Heat capacity at 298.15 K (cal/mol K): 35.084
Atomization energy at 0 K (kcal/mol): -1804.5226112281
Atomization energy at 298.15 K (kcal/mol): -1815.330826244
Atomization enthalpy at 298.15 K (kcal/mol): -1825.999734262
Atomization free energy at 298.15 K (kcal/mol): -1676.861552759