Molecule SMILES: Cn1ccc(n1)NC=O
Rotational constants A, B, C (GHz): 5.53168, 0.96038, 0.82255
Dipole moment mu (Debye): 3.5376
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1342.4542
Zero-point vibrational energy (Hartree): 0.125944
Internal energy at 0 K (Hartree): -434.117146
Internal energy at 298.15 K (Hartree): -434.108748
Enthalpy at 298.15 K (Hartree): -434.107804
Free energy at 298.15 K (Hartree): -434.151284
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1609.694244417
Atomization energy at 298.15 K (kcal/mol): -1618.644405284
Atomization enthalpy at 298.15 K (kcal/mol): -1627.534325287
Atomization free energy at 298.15 K (kcal/mol): -1500.993370383