Molecule SMILES: c1ccnc(c1)CC=O
Rotational constants A, B, C (GHz): 4.2984, 0.974, 0.86665
Dipole moment mu (Debye): 3.4757
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1308.6497
Zero-point vibrational energy (Hartree): 0.125613
Internal energy at 0 K (Hartree): -400.819902
Internal energy at 298.15 K (Hartree): -400.812186
Enthalpy at 298.15 K (Hartree): -400.811242
Free energy at 298.15 K (Hartree): -400.853422
Heat capacity at 298.15 K (cal/mol K): 28.091
Atomization energy at 0 K (kcal/mol): -1720.721921823
Atomization energy at 298.15 K (kcal/mol): -1730.101298846
Atomization enthalpy at 298.15 K (kcal/mol): -1738.991218849
Atomization free energy at 298.15 K (kcal/mol): -1612.2494610651