Molecule SMILES: c1cnc([nH]1)CC=O
Rotational constants A, B, C (GHz): 5.46653, 1.51631, 1.19553
Dipole moment mu (Debye): 1.7797
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 939.4028
Zero-point vibrational energy (Hartree): 0.108417
Internal energy at 0 K (Hartree): -378.774228
Internal energy at 298.15 K (Hartree): -378.767257
Enthalpy at 298.15 K (Hartree): -378.766313
Free energy at 298.15 K (Hartree): -378.806777
Heat capacity at 298.15 K (cal/mol K): 24.894
Atomization energy at 0 K (kcal/mol): -1447.304955361
Atomization energy at 298.15 K (kcal/mol): -1455.373466083
Atomization enthalpy at 298.15 K (kcal/mol): -1463.078021585
Atomization free energy at 298.15 K (kcal/mol): -1353.7276757361