Molecule SMILES: N1C2C3NC4C1C4NC23
Rotational constants A, B, C (GHz): 2.46917, 2.18066, 2.13336
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.1631
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 817.0753
Zero-point vibrational energy (Hartree): 0.154269
Internal energy at 0 K (Hartree): -398.066027
Internal energy at 298.15 K (Hartree): -398.060034
Enthalpy at 298.15 K (Hartree): -398.05909
Free energy at 298.15 K (Hartree): -398.095936
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1713.949844695
Atomization energy at 298.15 K (kcal/mol): -1726.186897704
Atomization enthalpy at 298.15 K (kcal/mol): -1736.262809717
Atomization free energy at 298.15 K (kcal/mol): -1589.480297