Molecule SMILES: CC1CCC(CC1)=NO
Rotational constants A, B, C (GHz): 3.50838, 0.97761, 0.83247
Dipole moment mu (Debye): 0.9052
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1441.6607
Zero-point vibrational energy (Hartree): 0.195163
Internal energy at 0 K (Hartree): -404.342142
Internal energy at 298.15 K (Hartree): -404.333041
Enthalpy at 298.15 K (Hartree): -404.332097
Free energy at 298.15 K (Hartree): -404.375738
Heat capacity at 298.15 K (cal/mol K): 35.551
Atomization energy at 0 K (kcal/mol): -2047.4043622411
Atomization energy at 298.15 K (kcal/mol): -2061.2459557631
Atomization enthalpy at 298.15 K (kcal/mol): -2073.693851796
Atomization free energy at 298.15 K (kcal/mol): -1898.8667068511