Molecule SMILES: Cc1c(cncc1N)N
Rotational constants A, B, C (GHz): 2.27852, 1.81884, 1.0208
Dipole moment mu (Debye): 3.6657
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1139.8774
Zero-point vibrational energy (Hartree): 0.15004
Internal energy at 0 K (Hartree): -398.193354
Internal energy at 298.15 K (Hartree): -398.184799
Enthalpy at 298.15 K (Hartree): -398.183855
Free energy at 298.15 K (Hartree): -398.225905
Heat capacity at 298.15 K (cal/mol K): 33.449
Atomization energy at 0 K (kcal/mol): -1793.848683138
Atomization energy at 298.15 K (kcal/mol): -1804.478058089
Atomization enthalpy at 298.15 K (kcal/mol): -1814.553970102
Atomization free energy at 298.15 K (kcal/mol): -1671.037014221