Molecule SMILES: CC1CCCC1C(C)=O
Rotational constants A, B, C (GHz): 2.61632, 1.21077, 1.07828
Dipole moment mu (Debye): 2.591
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1277.6121
Zero-point vibrational energy (Hartree): 0.205503
Internal energy at 0 K (Hartree): -388.335429
Internal energy at 298.15 K (Hartree): -388.325457
Enthalpy at 298.15 K (Hartree): -388.324513
Free energy at 298.15 K (Hartree): -388.371109
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -2191.796065668
Atomization energy at 298.15 K (kcal/mol): -2205.9802791041
Atomization enthalpy at 298.15 K (kcal/mol): -2219.021171142
Atomization free energy at 298.15 K (kcal/mol): -2038.1887650671