Molecule SMILES: c1(c(onc1O)N)N
Rotational constants A, B, C (GHz): 3.39242, 2.07923, 1.2994
Dipole moment mu (Debye): 2.4039
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 862.8741
Zero-point vibrational energy (Hartree): 0.096757
Internal energy at 0 K (Hartree): -431.90748
Internal energy at 298.15 K (Hartree): -431.900059
Enthalpy at 298.15 K (Hartree): -431.899115
Free energy at 298.15 K (Hartree): -431.938728
Heat capacity at 298.15 K (cal/mol K): 27.876
Atomization energy at 0 K (kcal/mol): -1245.641760522
Atomization energy at 298.15 K (kcal/mol): -1252.538084432
Atomization enthalpy at 298.15 K (kcal/mol): -1259.649643929
Atomization free energy at 298.15 K (kcal/mol): -1157.369441983