Molecule SMILES: c1nnno1
Rotational constants A, B, C (GHz): 10.78306, 10.41182, 5.2971
Dipole moment mu (Debye): 2.8915
Isotropic polarizability alpha (Bohr^3): 28.58
HOMO energy (Hartree): -0.331
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 239.8863
Zero-point vibrational energy (Hartree): 0.033398
Internal energy at 0 K (Hartree): -278.075775
Internal energy at 298.15 K (Hartree): -278.072348
Enthalpy at 298.15 K (Hartree): -278.071404
Free energy at 298.15 K (Hartree): -278.101859
Heat capacity at 298.15 K (cal/mol K): 10.82
Atomization energy at 0 K (kcal/mol): -572.644633112
Atomization energy at 298.15 K (kcal/mol): -575.826103742
Atomization enthalpy at 298.15 K (kcal/mol): -578.788573731
Atomization free energy at 298.15 K (kcal/mol): -535.511160528