Molecule SMILES: CNc1c2n(nn1)CC2
Rotational constants A, B, C (GHz): 4.15041, 1.21499, 0.95893
Dipole moment mu (Debye): 4.7991
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1216.152
Zero-point vibrational energy (Hartree): 0.138169
Internal energy at 0 K (Hartree): -414.139164
Internal energy at 298.15 K (Hartree): -414.13113
Enthalpy at 298.15 K (Hartree): -414.130186
Free energy at 298.15 K (Hartree): -414.172177
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1611.239799084
Atomization energy at 298.15 K (kcal/mol): -1621.306925971
Atomization enthalpy at 298.15 K (kcal/mol): -1630.789841979
Atomization free energy at 298.15 K (kcal/mol): -1495.095413292