Molecule SMILES: Cc1cc(=O)c(n[nH]1)N
Rotational constants A, B, C (GHz): 3.27267, 1.3752, 0.97465
Dipole moment mu (Debye): 4.3693
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1163.9084
Zero-point vibrational energy (Hartree): 0.125852
Internal energy at 0 K (Hartree): -434.117543
Internal energy at 298.15 K (Hartree): -434.109122
Enthalpy at 298.15 K (Hartree): -434.108178
Free energy at 298.15 K (Hartree): -434.150938
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1609.9433654901
Atomization energy at 298.15 K (kcal/mol): -1618.87909365
Atomization enthalpy at 298.15 K (kcal/mol): -1627.7690136531
Atomization free energy at 298.15 K (kcal/mol): -1500.776252269