Molecule SMILES: CN=c1c(cnn[nH]1)N
Rotational constants A, B, C (GHz): 2.60967, 1.61969, 1.00594
Dipole moment mu (Debye): 2.9076
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1128.6361
Zero-point vibrational energy (Hartree): 0.125482
Internal energy at 0 K (Hartree): -430.232911
Internal energy at 298.15 K (Hartree): -430.224507
Enthalpy at 298.15 K (Hartree): -430.223563
Free energy at 298.15 K (Hartree): -430.265716
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1521.462713963
Atomization energy at 298.15 K (kcal/mol): -1530.408482267
Atomization enthalpy at 298.15 K (kcal/mol): -1539.29840227
Atomization free energy at 298.15 K (kcal/mol): -1411.565180266