Molecule SMILES: CCn1ccnc1CO
Rotational constants A, B, C (GHz): 2.02411, 1.71188, 1.04686
Dipole moment mu (Debye): 2.6999
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1176.1536
Zero-point vibrational energy (Hartree): 0.160802
Internal energy at 0 K (Hartree): -419.245637
Internal energy at 298.15 K (Hartree): -419.2367
Enthalpy at 298.15 K (Hartree): -419.235756
Free energy at 298.15 K (Hartree): -419.27992
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -1838.585054766
Atomization energy at 298.15 K (kcal/mol): -1849.863274023
Atomization enthalpy at 298.15 K (kcal/mol): -1860.532182041
Atomization free energy at 298.15 K (kcal/mol): -1710.226833798