Molecule SMILES: CC1C2C(C=O)C(=O)N12
Rotational constants A, B, C (GHz): 2.20514, 1.70352, 1.33023
Dipole moment mu (Debye): 2.0613
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1007.2835
Zero-point vibrational energy (Hartree): 0.122421
Internal energy at 0 K (Hartree): -437.871106
Internal energy at 298.15 K (Hartree): -437.86271
Enthalpy at 298.15 K (Hartree): -437.861766
Free energy at 298.15 K (Hartree): -437.904437
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1616.1770398961
Atomization energy at 298.15 K (kcal/mol): -1625.12908329
Atomization enthalpy at 298.15 K (kcal/mol): -1634.019003293
Atomization free energy at 298.15 K (kcal/mol): -1507.329956265