Molecule SMILES: CC(=O)c1cc(co1)N
Rotational constants A, B, C (GHz): 4.27196, 1.04187, 0.84277
Dipole moment mu (Debye): 3.8483
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1316.8685
Zero-point vibrational energy (Hartree): 0.123813
Internal energy at 0 K (Hartree): -437.934184
Internal energy at 298.15 K (Hartree): -437.925465
Enthalpy at 298.15 K (Hartree): -437.924521
Free energy at 298.15 K (Hartree): -437.967906
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1655.7590525981
Atomization energy at 298.15 K (kcal/mol): -1664.5084105851
Atomization enthalpy at 298.15 K (kcal/mol): -1673.398330588
Atomization free energy at 298.15 K (kcal/mol): -1547.1573249861