Molecule SMILES: CCC1=CC(=NO)CC1
Rotational constants A, B, C (GHz): 3.40249, 0.91351, 0.76353
Dipole moment mu (Debye): 1.864
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1525.3081
Zero-point vibrational energy (Hartree): 0.170474
Internal energy at 0 K (Hartree): -403.139855
Internal energy at 298.15 K (Hartree): -403.130325
Enthalpy at 298.15 K (Hartree): -403.129381
Free energy at 298.15 K (Hartree): -403.175338
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1920.8100690721
Atomization energy at 298.15 K (kcal/mol): -1932.6053557451
Atomization enthalpy at 298.15 K (kcal/mol): -1943.867259768
Atomization free energy at 298.15 K (kcal/mol): -1786.8274849371