Molecule SMILES: CC(C=O)N1C=CC=C1
Rotational constants A, B, C (GHz): 3.68785, 1.03279, 0.99377
Dipole moment mu (Debye): 1.5714
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1255.9722
Zero-point vibrational energy (Hartree): 0.147224
Internal energy at 0 K (Hartree): -401.990556
Internal energy at 298.15 K (Hartree): -401.981828
Enthalpy at 298.15 K (Hartree): -401.980883
Free energy at 298.15 K (Hartree): -402.025064
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1827.4662227951
Atomization energy at 298.15 K (kcal/mol): -1837.987666198
Atomization enthalpy at 298.15 K (kcal/mol): -1848.062950702
Atomization free energy at 298.15 K (kcal/mol): -1706.242779157