Molecule SMILES: CCC(=O)C1(CCC1)C
Rotational constants A, B, C (GHz): 2.91332, 1.04617, 0.97761
Dipole moment mu (Debye): 2.5179
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1388.4465
Zero-point vibrational energy (Hartree): 0.203924
Internal energy at 0 K (Hartree): -388.311048
Internal energy at 298.15 K (Hartree): -388.300751
Enthalpy at 298.15 K (Hartree): -388.299807
Free energy at 298.15 K (Hartree): -388.346879
Heat capacity at 298.15 K (cal/mol K): 37.849
Atomization energy at 0 K (kcal/mol): -2176.4967687391
Atomization energy at 298.15 K (kcal/mol): -2190.47704175
Atomization enthalpy at 298.15 K (kcal/mol): -2203.517933788
Atomization free energy at 298.15 K (kcal/mol): -2022.984221997