Molecule SMILES: C1c2c(n[nH]n2)N=C1N
Rotational constants A, B, C (GHz): 5.17974, 1.31281, 1.05469
Dipole moment mu (Debye): 3.9399
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1047.9269
Zero-point vibrational energy (Hartree): 0.104901
Internal energy at 0 K (Hartree): -429.060696
Internal energy at 298.15 K (Hartree): -429.0538
Enthalpy at 298.15 K (Hartree): -429.052856
Free energy at 298.15 K (Hartree): -429.091694
Heat capacity at 298.15 K (cal/mol K): 26.878
Atomization energy at 0 K (kcal/mol): -1413.738871442
Atomization energy at 298.15 K (kcal/mol): -1421.85381783
Atomization enthalpy at 298.15 K (kcal/mol): -1429.557745823
Atomization free energy at 298.15 K (kcal/mol): -1316.078390754