Molecule SMILES: c1c(ncc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 5.7645, 1.59096, 1.24864
Dipole moment mu (Debye): 4.6165
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1395
Electronic spatial extent r2 (Bohr^2): 892.798
Zero-point vibrational energy (Hartree): 0.098081
Internal energy at 0 K (Hartree): -394.834322
Internal energy at 298.15 K (Hartree): -394.827656
Enthalpy at 298.15 K (Hartree): -394.826712
Free energy at 298.15 K (Hartree): -394.865001
Heat capacity at 298.15 K (cal/mol K): 25.436
Atomization energy at 0 K (kcal/mol): -1336.410309863
Atomization energy at 298.15 K (kcal/mol): -1343.781030577
Atomization enthalpy at 298.15 K (kcal/mol): -1350.892590074
Atomization free energy at 298.15 K (kcal/mol): -1248.036962375