Molecule SMILES: c1ccnc(c1)C=O
Rotational constants A, B, C (GHz): 5.3864, 1.6205, 1.24573
Dipole moment mu (Debye): 3.5652
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 895.9881
Zero-point vibrational energy (Hartree): 0.097906
Internal energy at 0 K (Hartree): -361.534362
Internal energy at 298.15 K (Hartree): -361.528189
Enthalpy at 298.15 K (Hartree): -361.527244
Free energy at 298.15 K (Hartree): -361.56483
Heat capacity at 298.15 K (cal/mol K): 22.894
Atomization energy at 0 K (kcal/mol): -1445.733672825
Atomization energy at 298.15 K (kcal/mol): -1453.415010494
Atomization enthalpy at 298.15 K (kcal/mol): -1460.525942482
Atomization free energy at 298.15 K (kcal/mol): -1357.844134776