Molecule SMILES: c1c(=O)c(c[nH]c1N)N
Rotational constants A, B, C (GHz): 3.28585, 1.34342, 0.95632
Dipole moment mu (Debye): 6.1743
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1165.9274
Zero-point vibrational energy (Hartree): 0.127142
Internal energy at 0 K (Hartree): -434.128029
Internal energy at 298.15 K (Hartree): -434.119901
Enthalpy at 298.15 K (Hartree): -434.118956
Free energy at 298.15 K (Hartree): -434.160125
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1616.5234248641
Atomization energy at 298.15 K (kcal/mol): -1625.643013161
Atomization enthalpy at 298.15 K (kcal/mol): -1634.5323056551
Atomization free energy at 298.15 K (kcal/mol): -1506.541177452