Molecule SMILES: C1Cn2c(c(nn2)N)N1
Rotational constants A, B, C (GHz): 3.32615, 1.5925, 1.10146
Dipole moment mu (Debye): 4.6876
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1051.0243
Zero-point vibrational energy (Hartree): 0.128689
Internal energy at 0 K (Hartree): -430.231766
Internal energy at 298.15 K (Hartree): -430.224356
Enthalpy at 298.15 K (Hartree): -430.223412
Free energy at 298.15 K (Hartree): -430.263729
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1520.744216158
Atomization energy at 298.15 K (kcal/mol): -1530.313728408
Atomization enthalpy at 298.15 K (kcal/mol): -1539.203648411
Atomization free energy at 298.15 K (kcal/mol): -1410.318319883