Molecule SMILES: Cc1c(noc1N)N
Rotational constants A, B, C (GHz): 3.30195, 2.04895, 1.27846
Dipole moment mu (Debye): 3.7926
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 911.8096
Zero-point vibrational energy (Hartree): 0.119452
Internal energy at 0 K (Hartree): -395.984621
Internal energy at 298.15 K (Hartree): -395.976483
Enthalpy at 298.15 K (Hartree): -395.975539
Free energy at 298.15 K (Hartree): -396.01682
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1430.38166514
Atomization energy at 298.15 K (kcal/mol): -1438.605798094
Atomization enthalpy at 298.15 K (kcal/mol): -1446.9033496011
Atomization free energy at 298.15 K (kcal/mol): -1329.59116956