Molecule SMILES: CCc1cnc([nH]1)CO
Rotational constants A, B, C (GHz): 3.21462, 0.98048, 0.80911
Dipole moment mu (Debye): 2.7466
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1455.003
Zero-point vibrational energy (Hartree): 0.160446
Internal energy at 0 K (Hartree): -419.252254
Internal energy at 298.15 K (Hartree): -419.243006
Enthalpy at 298.15 K (Hartree): -419.242062
Free energy at 298.15 K (Hartree): -419.287337
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1842.737281819
Atomization energy at 298.15 K (kcal/mol): -1853.8203457771
Atomization enthalpy at 298.15 K (kcal/mol): -1864.489253795
Atomization free energy at 298.15 K (kcal/mol): -1714.881068051