Molecule SMILES: CNc1cc[nH]c1C=O
Rotational constants A, B, C (GHz): 2.73558, 1.27662, 0.87724
Dipole moment mu (Debye): 3.684
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1280.7061
Zero-point vibrational energy (Hartree): 0.137149
Internal energy at 0 K (Hartree): -418.057273
Internal energy at 298.15 K (Hartree): -418.048584
Enthalpy at 298.15 K (Hartree): -418.04764
Free energy at 298.15 K (Hartree): -418.090801
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1720.727569404
Atomization energy at 298.15 K (kcal/mol): -1730.384305405
Atomization enthalpy at 298.15 K (kcal/mol): -1739.867221413
Atomization free energy at 298.15 K (kcal/mol): -1605.266540913