Molecule SMILES: CCC1CC(O)C(=O)O1
Rotational constants A, B, C (GHz): 3.30986, 1.06594, 0.85716
Dipole moment mu (Debye): 3.4302
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1361.7835
Zero-point vibrational energy (Hartree): 0.158948
Internal energy at 0 K (Hartree): -460.217184
Internal energy at 298.15 K (Hartree): -460.208187
Enthalpy at 298.15 K (Hartree): -460.207242
Free energy at 298.15 K (Hartree): -460.251234
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1844.9297982651
Atomization energy at 298.15 K (kcal/mol): -1856.1703669821
Atomization enthalpy at 298.15 K (kcal/mol): -1866.8386474911
Atomization free energy at 298.15 K (kcal/mol): -1716.5295341941