Molecule SMILES: c1c(c[nH]c1N)N
Rotational constants A, B, C (GHz): 7.07262, 1.9847, 1.56256
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.1637
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 757.9357
Zero-point vibrational energy (Hartree): 0.115518
Internal energy at 0 K (Hartree): -320.778636
Internal energy at 298.15 K (Hartree): -320.771439
Enthalpy at 298.15 K (Hartree): -320.770495
Free energy at 298.15 K (Hartree): -320.80942
Heat capacity at 298.15 K (cal/mol K): 26.699
Atomization energy at 0 K (kcal/mol): -1341.648127486
Atomization energy at 298.15 K (kcal/mol): -1349.574193665
Atomization enthalpy at 298.15 K (kcal/mol): -1357.279376676
Atomization free energy at 298.15 K (kcal/mol): -1249.352848748