Molecule SMILES: C1C=CC(=O)C(=O)CN1
Rotational constants A, B, C (GHz): 2.40453, 1.65325, 1.13878
Dipole moment mu (Debye): 5.8648
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1066.7641
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -437.901004
Internal energy at 298.15 K (Hartree): -437.892995
Enthalpy at 298.15 K (Hartree): -437.892051
Free energy at 298.15 K (Hartree): -437.934457
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1634.938303978
Atomization energy at 298.15 K (kcal/mol): -1644.1331933551
Atomization enthalpy at 298.15 K (kcal/mol): -1653.023113358
Atomization free energy at 298.15 K (kcal/mol): -1526.167776445