Molecule SMILES: CC1CCCCC1C=O
Rotational constants A, B, C (GHz): 2.05825, 1.45918, 1.01733
Dipole moment mu (Debye): 2.9055
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1273.3252
Zero-point vibrational energy (Hartree): 0.206583
Internal energy at 0 K (Hartree): -388.328092
Internal energy at 298.15 K (Hartree): -388.31875
Enthalpy at 298.15 K (Hartree): -388.317806
Free energy at 298.15 K (Hartree): -388.363128
Heat capacity at 298.15 K (cal/mol K): 35.427
Atomization energy at 0 K (kcal/mol): -2187.1920321351
Atomization energy at 298.15 K (kcal/mol): -2201.7715762411
Atomization enthalpy at 298.15 K (kcal/mol): -2214.812468279
Atomization free energy at 298.15 K (kcal/mol): -2033.1806157381