Molecule SMILES: c1c(c(no1)N)NC=O
Rotational constants A, B, C (GHz): 3.18475, 1.28424, 0.91856
Dipole moment mu (Debye): 4.6011
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1168.8881
Zero-point vibrational energy (Hartree): 0.102271
Internal energy at 0 K (Hartree): -470.016929
Internal energy at 298.15 K (Hartree): -470.009052
Enthalpy at 298.15 K (Hartree): -470.008108
Free energy at 298.15 K (Hartree): -470.049772
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1410.473942115
Atomization energy at 298.15 K (kcal/mol): -1417.973302174
Atomization enthalpy at 298.15 K (kcal/mol): -1425.677230167
Atomization free energy at 298.15 K (kcal/mol): -1314.075382026