Molecule SMILES: CN=c1nnn(nn1)C
Rotational constants A, B, C (GHz): 4.5676, 1.1591, 0.98545
Dipole moment mu (Debye): 3.1184
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1192.4965
Zero-point vibrational energy (Hartree): 0.110846
Internal energy at 0 K (Hartree): -446.209106
Internal energy at 298.15 K (Hartree): -446.200576
Enthalpy at 298.15 K (Hartree): -446.199632
Free energy at 298.15 K (Hartree): -446.242863
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -1357.920690874
Atomization energy at 298.15 K (kcal/mol): -1365.898212791
Atomization enthalpy at 298.15 K (kcal/mol): -1374.195136789
Atomization free energy at 298.15 K (kcal/mol): -1254.997919712