Molecule SMILES: CC(=O)N1CC=CC1=O
Rotational constants A, B, C (GHz): 2.77453, 1.6001, 1.02759
Dipole moment mu (Debye): 2.9619
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1102.1748
Zero-point vibrational energy (Hartree): 0.124475
Internal energy at 0 K (Hartree): -437.971029
Internal energy at 298.15 K (Hartree): -437.962905
Enthalpy at 298.15 K (Hartree): -437.96196
Free energy at 298.15 K (Hartree): -438.004019
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1678.879621703
Atomization energy at 298.15 K (kcal/mol): -1688.002347545
Atomization enthalpy at 298.15 K (kcal/mol): -1696.891640039
Atomization free energy at 298.15 K (kcal/mol): -1569.818557503