Molecule SMILES: C1C=Cc2c1noc2N
Rotational constants A, B, C (GHz): 3.47584, 1.57567, 1.09256
Dipole moment mu (Debye): 3.5617
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1039.4278
Zero-point vibrational energy (Hartree): 0.114907
Internal energy at 0 K (Hartree): -416.81013
Internal energy at 298.15 K (Hartree): -416.803122
Enthalpy at 298.15 K (Hartree): -416.802178
Free energy at 298.15 K (Hartree): -416.841264
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1565.9857325311
Atomization energy at 298.15 K (kcal/mol): -1574.920205673
Atomization enthalpy at 298.15 K (kcal/mol): -1583.217129671
Atomization free energy at 298.15 K (kcal/mol): -1462.3934092661