Molecule SMILES: c1c(=O)cn[nH]c1N
Rotational constants A, B, C (GHz): 3.96952, 1.89689, 1.28578
Dipole moment mu (Debye): 6.4501
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 868.6108
Zero-point vibrational energy (Hartree): 0.098105
Internal energy at 0 K (Hartree): -394.807898
Internal energy at 298.15 K (Hartree): -394.80117
Enthalpy at 298.15 K (Hartree): -394.800226
Free energy at 298.15 K (Hartree): -394.838588
Heat capacity at 298.15 K (cal/mol K): 25.675
Atomization energy at 0 K (kcal/mol): -1319.8290120471
Atomization energy at 298.15 K (kcal/mol): -1327.160827203
Atomization enthalpy at 298.15 K (kcal/mol): -1334.2723867
Atomization free energy at 298.15 K (kcal/mol): -1231.462567158