Molecule SMILES: CN=C(c1cc[nH]n1)N
Rotational constants A, B, C (GHz): 4.47764, 1.05122, 0.85675
Dipole moment mu (Debye): 2.7709
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1317.107
Zero-point vibrational energy (Hartree): 0.138103
Internal energy at 0 K (Hartree): -414.219338
Internal energy at 298.15 K (Hartree): -414.210819
Enthalpy at 298.15 K (Hartree): -414.209874
Free energy at 298.15 K (Hartree): -414.252609
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1661.54970565
Atomization energy at 298.15 K (kcal/mol): -1671.312490672
Atomization enthalpy at 298.15 K (kcal/mol): -1680.794779171
Atomization free energy at 298.15 K (kcal/mol): -1545.56721718