Molecule SMILES: C(=O)c1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 3.39497, 1.24622, 0.91474
Dipole moment mu (Debye): 3.3986
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1191.6212
Zero-point vibrational energy (Hartree): 0.114405
Internal energy at 0 K (Hartree): -450.15513
Internal energy at 298.15 K (Hartree): -450.146571
Enthalpy at 298.15 K (Hartree): -450.145627
Free energy at 298.15 K (Hartree): -450.18812
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1484.925374929
Atomization energy at 298.15 K (kcal/mol): -1492.885326594
Atomization enthalpy at 298.15 K (kcal/mol): -1501.182250592
Atomization free energy at 298.15 K (kcal/mol): -1381.88149453