Molecule SMILES: c1c(nnn1CC#N)N
Rotational constants A, B, C (GHz): 4.32056, 0.98394, 0.8566
Dipole moment mu (Debye): 2.4848
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1281.8684
Zero-point vibrational energy (Hartree): 0.102475
Internal energy at 0 K (Hartree): -429.046849
Internal energy at 298.15 K (Hartree): -429.038797
Enthalpy at 298.15 K (Hartree): -429.037852
Free energy at 298.15 K (Hartree): -429.080436
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1405.049754319
Atomization energy at 298.15 K (kcal/mol): -1412.439300303
Atomization enthalpy at 298.15 K (kcal/mol): -1420.142600787
Atomization free energy at 298.15 K (kcal/mol): -1309.013894432