Molecule SMILES: CCC(=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.10763, 0.98367, 0.91039
Dipole moment mu (Debye): 2.4208
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1384.387
Zero-point vibrational energy (Hartree): 0.182338
Internal energy at 0 K (Hartree): -387.060671
Internal energy at 298.15 K (Hartree): -387.051828
Enthalpy at 298.15 K (Hartree): -387.050884
Free energy at 298.15 K (Hartree): -387.095252
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -2019.7255677601
Atomization energy at 298.15 K (kcal/mol): -2032.841133369
Atomization enthalpy at 298.15 K (kcal/mol): -2044.696033397
Atomization free energy at 298.15 K (kcal/mol): -1878.79959654