Molecule SMILES: Cc1cnc([nH]1)CC=O
Rotational constants A, B, C (GHz): 3.25347, 1.16846, 0.86881
Dipole moment mu (Debye): 1.6607
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1297.8019
Zero-point vibrational energy (Hartree): 0.135971
Internal energy at 0 K (Hartree): -418.070269
Internal energy at 298.15 K (Hartree): -418.061578
Enthalpy at 298.15 K (Hartree): -418.060634
Free energy at 298.15 K (Hartree): -418.105079
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1728.8826763681
Atomization energy at 298.15 K (kcal/mol): -1738.5381573511
Atomization enthalpy at 298.15 K (kcal/mol): -1748.021073359
Atomization free energy at 298.15 K (kcal/mol): -1614.226114415