Molecule SMILES: CCC1C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.97951, 1.25174, 0.9766
Dipole moment mu (Debye): 2.4372
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1242.2177
Zero-point vibrational energy (Hartree): 0.157776
Internal energy at 0 K (Hartree): -423.017757
Internal energy at 298.15 K (Hartree): -423.008622
Enthalpy at 298.15 K (Hartree): -423.007677
Free energy at 298.15 K (Hartree): -423.051838
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1856.4634136851
Atomization energy at 298.15 K (kcal/mol): -1867.6180136691
Atomization enthalpy at 298.15 K (kcal/mol): -1878.286294178
Atomization free energy at 298.15 K (kcal/mol): -1728.338626065