Molecule SMILES: Cc1ccn[nH]c1=O
Rotational constants A, B, C (GHz): 3.39813, 2.28779, 1.37876
Dipole moment mu (Debye): 2.7744
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 843.6567
Zero-point vibrational energy (Hartree): 0.109376
Internal energy at 0 K (Hartree): -378.772692
Internal energy at 298.15 K (Hartree): -378.765925
Enthalpy at 298.15 K (Hartree): -378.76498
Free energy at 298.15 K (Hartree): -378.803632
Heat capacity at 298.15 K (cal/mol K): 25.218
Atomization energy at 0 K (kcal/mol): -1446.341101537
Atomization energy at 298.15 K (kcal/mol): -1454.537624095
Atomization enthalpy at 298.15 K (kcal/mol): -1462.241552088
Atomization free energy at 298.15 K (kcal/mol): -1351.754159931