Molecule SMILES: CNc1ccc([nH]1)C=O
Rotational constants A, B, C (GHz): 6.28726, 0.83744, 0.74322
Dipole moment mu (Debye): 6.33
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1479.4261
Zero-point vibrational energy (Hartree): 0.136737
Internal energy at 0 K (Hartree): -418.053808
Internal energy at 298.15 K (Hartree): -418.045048
Enthalpy at 298.15 K (Hartree): -418.044103
Free energy at 298.15 K (Hartree): -418.087384
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1718.553250719
Atomization energy at 298.15 K (kcal/mol): -1728.1654335811
Atomization enthalpy at 298.15 K (kcal/mol): -1737.64772208
Atomization free energy at 298.15 K (kcal/mol): -1603.12234266