Molecule SMILES: C(=O)c1c(noc1N)N
Rotational constants A, B, C (GHz): 2.45324, 1.67557, 0.99678
Dipole moment mu (Debye): 3.3706
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1090.8075
Zero-point vibrational energy (Hartree): 0.101315
Internal energy at 0 K (Hartree): -470.024946
Internal energy at 298.15 K (Hartree): -470.016757
Enthalpy at 298.15 K (Hartree): -470.015813
Free energy at 298.15 K (Hartree): -470.057314
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1415.504681768
Atomization energy at 298.15 K (kcal/mol): -1422.808259019
Atomization enthalpy at 298.15 K (kcal/mol): -1430.512187012
Atomization free energy at 298.15 K (kcal/mol): -1318.808054904