Molecule SMILES: CCC1(CO1)C(O)C=O
Rotational constants A, B, C (GHz): 2.54999, 1.23053, 0.98789
Dipole moment mu (Debye): 1.2039
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1252.4762
Zero-point vibrational energy (Hartree): 0.156024
Internal energy at 0 K (Hartree): -460.149385
Internal energy at 298.15 K (Hartree): -460.139636
Enthalpy at 298.15 K (Hartree): -460.138692
Free energy at 298.15 K (Hartree): -460.184718
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -1802.3853155741
Atomization energy at 298.15 K (kcal/mol): -1813.153997523
Atomization enthalpy at 298.15 K (kcal/mol): -1823.822905541
Atomization free energy at 298.15 K (kcal/mol): -1674.79014555