Molecule SMILES: c1c(c(no1)C=O)N
Rotational constants A, B, C (GHz): 3.76369, 2.02246, 1.3174
Dipole moment mu (Debye): 2.7945
Isotropic polarizability alpha (Bohr^3): 59.5
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 835.1396
Zero-point vibrational energy (Hartree): 0.084613
Internal energy at 0 K (Hartree): -414.655978
Internal energy at 298.15 K (Hartree): -414.64931
Enthalpy at 298.15 K (Hartree): -414.648366
Free energy at 298.15 K (Hartree): -414.686734
Heat capacity at 298.15 K (cal/mol K): 24.693
Atomization energy at 0 K (kcal/mol): -1236.768783262
Atomization energy at 298.15 K (kcal/mol): -1243.249696214
Atomization enthalpy at 298.15 K (kcal/mol): -1249.768259706
Atomization free energy at 298.15 K (kcal/mol): -1155.1813181