Molecule SMILES: Cc1ccncc1CO
Rotational constants A, B, C (GHz): 2.41953, 1.52173, 0.94512
Dipole moment mu (Debye): 4.0465
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1213.6031
Zero-point vibrational energy (Hartree): 0.148676
Internal energy at 0 K (Hartree): -402.006155
Internal energy at 298.15 K (Hartree): -401.997528
Enthalpy at 298.15 K (Hartree): -401.996584
Free energy at 298.15 K (Hartree): -402.039728
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1837.254735686
Atomization energy at 298.15 K (kcal/mol): -1847.839557498
Atomization enthalpy at 298.15 K (kcal/mol): -1857.915469511
Atomization free energy at 298.15 K (kcal/mol): -1715.4445711331