Molecule SMILES: c1c(noc1N)N
Rotational constants A, B, C (GHz): 7.87008, 2.07029, 1.64488
Dipole moment mu (Debye): 3.8513
Isotropic polarizability alpha (Bohr^3): 53.37
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 703.5086
Zero-point vibrational energy (Hartree): 0.091829
Internal energy at 0 K (Hartree): -356.691214
Internal energy at 298.15 K (Hartree): -356.6849
Enthalpy at 298.15 K (Hartree): -356.683956
Free energy at 298.15 K (Hartree): -356.720885
Heat capacity at 298.15 K (cal/mol K): 24.007
Atomization energy at 0 K (kcal/mol): -1150.456802839
Atomization energy at 298.15 K (kcal/mol): -1157.159226468
Atomization enthalpy at 298.15 K (kcal/mol): -1163.678417469
Atomization free energy at 298.15 K (kcal/mol): -1070.578044684