Molecule SMILES: O=CC1C2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.63197, 2.05918, 1.42595
Dipole moment mu (Debye): 6.0505
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 882.4237
Zero-point vibrational energy (Hartree): 0.099916
Internal energy at 0 K (Hartree): -436.628443
Internal energy at 298.15 K (Hartree): -436.621388
Enthalpy at 298.15 K (Hartree): -436.620444
Free energy at 298.15 K (Hartree): -436.660431
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1464.2464433431
Atomization energy at 298.15 K (kcal/mol): -1472.2628708181
Atomization enthalpy at 298.15 K (kcal/mol): -1479.966798811
Atomization free energy at 298.15 K (kcal/mol): -1367.9275768971