Molecule SMILES: CC1=CC=CCNC1=O
Rotational constants A, B, C (GHz): 2.54166, 1.60998, 1.0867
Dipole moment mu (Debye): 3.5075
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1123.6809
Zero-point vibrational energy (Hartree): 0.149156
Internal energy at 0 K (Hartree): -401.998861
Internal energy at 298.15 K (Hartree): -401.990525
Enthalpy at 298.15 K (Hartree): -401.989581
Free energy at 298.15 K (Hartree): -402.031723
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1832.67768504
Atomization energy at 298.15 K (kcal/mol): -1843.4451119711
Atomization enthalpy at 298.15 K (kcal/mol): -1853.521023984
Atomization free energy at 298.15 K (kcal/mol): -1710.4213615881