Molecule SMILES: c1c(c(n[nH]1)CO)N
Rotational constants A, B, C (GHz): 3.43208, 1.89422, 1.29461
Dipole moment mu (Debye): 2.9391
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 904.9757
Zero-point vibrational energy (Hartree): 0.121444
Internal energy at 0 K (Hartree): -395.988821
Internal energy at 298.15 K (Hartree): -395.981281
Enthalpy at 298.15 K (Hartree): -395.980337
Free energy at 298.15 K (Hartree): -396.020463
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1433.01720294
Atomization energy at 298.15 K (kcal/mol): -1441.616586276
Atomization enthalpy at 298.15 K (kcal/mol): -1449.914137783
Atomization free energy at 298.15 K (kcal/mol): -1331.877184847