Molecule SMILES: Cc1c(c([nH]n1)C=O)N
Rotational constants A, B, C (GHz): 3.35648, 1.23426, 0.9083
Dipole moment mu (Debye): 3.7193
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1227.613
Zero-point vibrational energy (Hartree): 0.124967
Internal energy at 0 K (Hartree): -434.107043
Internal energy at 298.15 K (Hartree): -434.098233
Enthalpy at 298.15 K (Hartree): -434.097289
Free energy at 298.15 K (Hartree): -434.14045
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1603.35452099
Atomization energy at 298.15 K (kcal/mol): -1612.046148149
Atomization enthalpy at 298.15 K (kcal/mol): -1620.936068152
Atomization free energy at 298.15 K (kcal/mol): -1494.194937877