Molecule SMILES: c1c(c([nH]n1)C=O)N
Rotational constants A, B, C (GHz): 3.44864, 1.94435, 1.24477
Dipole moment mu (Debye): 3.5885
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 890.6155
Zero-point vibrational energy (Hartree): 0.097583
Internal energy at 0 K (Hartree): -394.809795
Internal energy at 298.15 K (Hartree): -394.802748
Enthalpy at 298.15 K (Hartree): -394.801804
Free energy at 298.15 K (Hartree): -394.841013
Heat capacity at 298.15 K (cal/mol K): 25.817
Atomization energy at 0 K (kcal/mol): -1321.01939662
Atomization energy at 298.15 K (kcal/mol): -1328.151036405
Atomization enthalpy at 298.15 K (kcal/mol): -1335.262595902
Atomization free energy at 298.15 K (kcal/mol): -1232.984276483