Molecule SMILES: C1C=CC=CCNC1=O
Rotational constants A, B, C (GHz): 2.32524, 1.63555, 1.16215
Dipole moment mu (Debye): 3.3012
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1091.6772
Zero-point vibrational energy (Hartree): 0.150384
Internal energy at 0 K (Hartree): -401.981192
Internal energy at 298.15 K (Hartree): -401.973323
Enthalpy at 298.15 K (Hartree): -401.972379
Free energy at 298.15 K (Hartree): -402.013796
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1821.5902285191
Atomization energy at 298.15 K (kcal/mol): -1832.6507021531
Atomization enthalpy at 298.15 K (kcal/mol): -1842.726614166
Atomization free energy at 298.15 K (kcal/mol): -1699.172007745