Molecule SMILES: CC(C)CC1CC(=O)C1
Rotational constants A, B, C (GHz): 4.25428, 0.73764, 0.65934
Dipole moment mu (Debye): 3.0164
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1740.9081
Zero-point vibrational energy (Hartree): 0.203318
Internal energy at 0 K (Hartree): -388.311231
Internal energy at 298.15 K (Hartree): -388.301025
Enthalpy at 298.15 K (Hartree): -388.300081
Free energy at 298.15 K (Hartree): -388.347199
Heat capacity at 298.15 K (cal/mol K): 37.837
Atomization energy at 0 K (kcal/mol): -2176.6116028861
Atomization energy at 298.15 K (kcal/mol): -2190.6489792161
Atomization enthalpy at 298.15 K (kcal/mol): -2203.689871254
Atomization free energy at 298.15 K (kcal/mol): -2023.1850248771