Molecule SMILES: CCC1C=CCC1=NO
Rotational constants A, B, C (GHz): 2.46334, 1.22145, 0.85926
Dipole moment mu (Debye): 0.5225
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1370.4868
Zero-point vibrational energy (Hartree): 0.170252
Internal energy at 0 K (Hartree): -403.128525
Internal energy at 298.15 K (Hartree): -403.119309
Enthalpy at 298.15 K (Hartree): -403.118365
Free energy at 298.15 K (Hartree): -403.162792
Heat capacity at 298.15 K (cal/mol K): 34.543
Atomization energy at 0 K (kcal/mol): -1913.7003921021
Atomization energy at 298.15 K (kcal/mol): -1925.6927166011
Atomization enthalpy at 298.15 K (kcal/mol): -1936.954620624
Atomization free energy at 298.15 K (kcal/mol): -1778.9547570231