Molecule SMILES: CC1CCC=CC1=NO
Rotational constants A, B, C (GHz): 2.57693, 1.33676, 1.02967
Dipole moment mu (Debye): 1.1033
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1222.1876
Zero-point vibrational energy (Hartree): 0.171871
Internal energy at 0 K (Hartree): -403.137542
Internal energy at 298.15 K (Hartree): -403.128817
Enthalpy at 298.15 K (Hartree): -403.127872
Free energy at 298.15 K (Hartree): -403.17065
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1919.3586407551
Atomization energy at 298.15 K (kcal/mol): -1931.6590721731
Atomization enthalpy at 298.15 K (kcal/mol): -1942.920348687
Atomization free energy at 298.15 K (kcal/mol): -1783.8857227451