Molecule SMILES: N1C=CN=CC=CN=C1
Rotational constants A, B, C (GHz): 2.18509, 2.04005, 1.19441
Dipole moment mu (Debye): 2.2219
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1019.2805
Zero-point vibrational energy (Hartree): 0.12672
Internal energy at 0 K (Hartree): -396.922439
Internal energy at 298.15 K (Hartree): -396.914877
Enthalpy at 298.15 K (Hartree): -396.913933
Free energy at 298.15 K (Hartree): -396.954466
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1624.189702317
Atomization energy at 298.15 K (kcal/mol): -1633.665088217
Atomization enthalpy at 298.15 K (kcal/mol): -1642.55500822
Atomization free energy at 298.15 K (kcal/mol): -1514.420180456