Molecule SMILES: C1C=CC(=O)CC(=O)N1
Rotational constants A, B, C (GHz): 2.1844, 1.77041, 1.06344
Dipole moment mu (Debye): 5.7946
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1088.5005
Zero-point vibrational energy (Hartree): 0.125645
Internal energy at 0 K (Hartree): -437.940912
Internal energy at 298.15 K (Hartree): -437.933018
Enthalpy at 298.15 K (Hartree): -437.932074
Free energy at 298.15 K (Hartree): -437.973904
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1659.9809331501
Atomization energy at 298.15 K (kcal/mol): -1669.2479860621
Atomization enthalpy at 298.15 K (kcal/mol): -1678.137906065
Atomization free energy at 298.15 K (kcal/mol): -1550.921123968