Molecule SMILES: CC1CCCCC1=NO
Rotational constants A, B, C (GHz): 2.08841, 1.49591, 0.94528
Dipole moment mu (Debye): 0.7938
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1296.1256
Zero-point vibrational energy (Hartree): 0.195285
Internal energy at 0 K (Hartree): -404.340804
Internal energy at 298.15 K (Hartree): -404.331713
Enthalpy at 298.15 K (Hartree): -404.330769
Free energy at 298.15 K (Hartree): -404.374307
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -2046.5647551991
Atomization energy at 298.15 K (kcal/mol): -2060.4126238111
Atomization enthalpy at 298.15 K (kcal/mol): -2072.860519844
Atomization free energy at 298.15 K (kcal/mol): -1897.9687414721