Molecule SMILES: c1cc(cc(c1)N)C=O
Rotational constants A, B, C (GHz): 3.65159, 1.13662, 0.86747
Dipole moment mu (Debye): 4.6162
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1263.23
Zero-point vibrational energy (Hartree): 0.126199
Internal energy at 0 K (Hartree): -400.832271
Internal energy at 298.15 K (Hartree): -400.824524
Enthalpy at 298.15 K (Hartree): -400.82358
Free energy at 298.15 K (Hartree): -400.864423
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1728.483580644
Atomization energy at 298.15 K (kcal/mol): -1737.843504888
Atomization enthalpy at 298.15 K (kcal/mol): -1746.733424891
Atomization free energy at 298.15 K (kcal/mol): -1619.152687574