Molecule SMILES: OC1CCC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.2625, 1.468, 1.18928
Dipole moment mu (Debye): 4.667
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1120.2572
Zero-point vibrational energy (Hartree): 0.159914
Internal energy at 0 K (Hartree): -423.029546
Internal energy at 298.15 K (Hartree): -423.021107
Enthalpy at 298.15 K (Hartree): -423.020163
Free energy at 298.15 K (Hartree): -423.062937
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1863.8611172861
Atomization energy at 298.15 K (kcal/mol): -1875.4524635341
Atomization enthalpy at 298.15 K (kcal/mol): -1886.121371552
Atomization free energy at 298.15 K (kcal/mol): -1735.303348456