Molecule SMILES: CNc1ccc[nH]c1=O
Rotational constants A, B, C (GHz): 2.73308, 1.49614, 0.97353
Dipole moment mu (Debye): 2.2167
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1177.6023
Zero-point vibrational energy (Hartree): 0.138403
Internal energy at 0 K (Hartree): -418.08288
Internal energy at 298.15 K (Hartree): -418.07464
Enthalpy at 298.15 K (Hartree): -418.073696
Free energy at 298.15 K (Hartree): -418.115883
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1736.796192367
Atomization energy at 298.15 K (kcal/mol): -1746.734679909
Atomization enthalpy at 298.15 K (kcal/mol): -1756.217595917
Atomization free energy at 298.15 K (kcal/mol): -1621.005721651