Molecule SMILES: OC1CC11CCC1=O
Rotational constants A, B, C (GHz): 3.4605, 1.696, 1.38584
Dipole moment mu (Debye): 2.8257
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 919.5746
Zero-point vibrational energy (Hartree): 0.12903
Internal energy at 0 K (Hartree): -383.72988
Internal energy at 298.15 K (Hartree): -383.722038
Enthalpy at 298.15 K (Hartree): -383.721094
Free energy at 298.15 K (Hartree): -383.762256
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1580.008676154
Atomization energy at 298.15 K (kcal/mol): -1589.308359534
Atomization enthalpy at 298.15 K (kcal/mol): -1598.198907046
Atomization free energy at 298.15 K (kcal/mol): -1473.3120658661