Molecule SMILES: C1CC(=O)C(=CC1=O)N
Rotational constants A, B, C (GHz): 2.91031, 1.39132, 0.9648
Dipole moment mu (Debye): 2.7109
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1153.4344
Zero-point vibrational energy (Hartree): 0.125321
Internal energy at 0 K (Hartree): -437.954839
Internal energy at 298.15 K (Hartree): -437.946777
Enthalpy at 298.15 K (Hartree): -437.945833
Free energy at 298.15 K (Hartree): -437.987499
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1668.720250993
Atomization energy at 298.15 K (kcal/mol): -1677.881882393
Atomization enthalpy at 298.15 K (kcal/mol): -1686.771802396
Atomization free energy at 298.15 K (kcal/mol): -1559.452108823