Molecule SMILES: CC(=O)c1ccno1
Rotational constants A, B, C (GHz): 4.9866, 1.62587, 1.23541
Dipole moment mu (Debye): 0.525
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 909.7713
Zero-point vibrational energy (Hartree): 0.095072
Internal energy at 0 K (Hartree): -398.615411
Internal energy at 298.15 K (Hartree): -398.608347
Enthalpy at 298.15 K (Hartree): -398.607403
Free energy at 298.15 K (Hartree): -398.647287
Heat capacity at 298.15 K (cal/mol K): 24.816
Atomization energy at 0 K (kcal/mol): -1359.9167970031
Atomization energy at 298.15 K (kcal/mol): -1367.038396644
Atomization enthalpy at 298.15 K (kcal/mol): -1374.149956141
Atomization free energy at 298.15 K (kcal/mol): -1272.654767954