Molecule SMILES: N=C1CN2C=CN=C2N1
Rotational constants A, B, C (GHz): 5.03356, 1.35262, 1.07333
Dipole moment mu (Debye): 0.942
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1048.8908
Zero-point vibrational energy (Hartree): 0.116444
Internal energy at 0 K (Hartree): -413.036749
Internal energy at 298.15 K (Hartree): -413.029702
Enthalpy at 298.15 K (Hartree): -413.028758
Free energy at 298.15 K (Hartree): -413.068602
Heat capacity at 298.15 K (cal/mol K): 26.833
Atomization energy at 0 K (kcal/mol): -1547.316084763
Atomization energy at 298.15 K (kcal/mol): -1556.225457545
Atomization enthalpy at 298.15 K (kcal/mol): -1564.522381543
Atomization free energy at 298.15 K (kcal/mol): -1443.814750303