Molecule SMILES: c1c(c(=O)c(co1)N)N
Rotational constants A, B, C (GHz): 2.37548, 1.86454, 1.04721
Dipole moment mu (Debye): 2.9047
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1065.0231
Zero-point vibrational energy (Hartree): 0.114659
Internal energy at 0 K (Hartree): -453.989099
Internal energy at 298.15 K (Hartree): -453.981259
Enthalpy at 298.15 K (Hartree): -453.980315
Free energy at 298.15 K (Hartree): -454.020981
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1541.6145379891
Atomization energy at 298.15 K (kcal/mol): -1550.026296134
Atomization enthalpy at 298.15 K (kcal/mol): -1558.323220132
Atomization free energy at 298.15 K (kcal/mol): -1438.235567784