Molecule SMILES: N=CN1C(=N)C=CC1=N
Rotational constants A, B, C (GHz): 2.40159, 1.88706, 1.05673
Dipole moment mu (Debye): 4.3423
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1063.0065
Zero-point vibrational energy (Hartree): 0.114982
Internal energy at 0 K (Hartree): -413.014992
Internal energy at 298.15 K (Hartree): -413.007354
Enthalpy at 298.15 K (Hartree): -413.00641
Free energy at 298.15 K (Hartree): -413.047408
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1533.66337145
Atomization energy at 298.15 K (kcal/mol): -1542.201886413
Atomization enthalpy at 298.15 K (kcal/mol): -1550.498810411
Atomization free energy at 298.15 K (kcal/mol): -1430.515324557