Molecule SMILES: C1C(=CC(=O)CN1)C=O
Rotational constants A, B, C (GHz): 3.31262, 1.14017, 0.87062
Dipole moment mu (Debye): 0.4854
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.1256
Electronic spatial extent r2 (Bohr^2): 1252.4995
Zero-point vibrational energy (Hartree): 0.12504
Internal energy at 0 K (Hartree): -437.916224
Internal energy at 298.15 K (Hartree): -437.908206
Enthalpy at 298.15 K (Hartree): -437.907261
Free energy at 298.15 K (Hartree): -437.949305
Heat capacity at 298.15 K (cal/mol K): 29.407
Atomization energy at 0 K (kcal/mol): -1644.4889909581
Atomization energy at 298.15 K (kcal/mol): -1653.6782327541
Atomization enthalpy at 298.15 K (kcal/mol): -1662.567525248
Atomization free energy at 298.15 K (kcal/mol): -1535.4850300771