Molecule SMILES: CCC1=NOC=CC1=N
Rotational constants A, B, C (GHz): 2.58449, 1.51892, 0.96792
Dipole moment mu (Debye): 2.225
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1191.4291
Zero-point vibrational energy (Hartree): 0.136253
Internal energy at 0 K (Hartree): -417.994591
Internal energy at 298.15 K (Hartree): -417.986386
Enthalpy at 298.15 K (Hartree): -417.985442
Free energy at 298.15 K (Hartree): -418.027768
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1681.3940502661
Atomization energy at 298.15 K (kcal/mol): -1691.354500623
Atomization enthalpy at 298.15 K (kcal/mol): -1700.837416631
Atomization free energy at 298.15 K (kcal/mol): -1565.712766116