Molecule SMILES: c1cc(=O)ccnc1
Rotational constants A, B, C (GHz): 3.92, 2.03315, 1.33878
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 842.6713
Zero-point vibrational energy (Hartree): 0.097803
Internal energy at 0 K (Hartree): -361.492843
Internal energy at 298.15 K (Hartree): -361.486517
Enthalpy at 298.15 K (Hartree): -361.485572
Free energy at 298.15 K (Hartree): -361.523889
Heat capacity at 298.15 K (cal/mol K): 23.296
Atomization energy at 0 K (kcal/mol): -1419.680126654
Atomization energy at 298.15 K (kcal/mol): -1427.2654554461
Atomization enthalpy at 298.15 K (kcal/mol): -1434.376387434
Atomization free energy at 298.15 K (kcal/mol): -1332.153288807