Molecule SMILES: CC12NC1(CO)CC2=O
Rotational constants A, B, C (GHz): 2.89353, 1.22587, 1.00138
Dipole moment mu (Debye): 1.5486
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1208.2671
Zero-point vibrational energy (Hartree): 0.146274
Internal energy at 0 K (Hartree): -439.06357
Internal energy at 298.15 K (Hartree): -439.054422
Enthalpy at 298.15 K (Hartree): -439.053478
Free energy at 298.15 K (Hartree): -439.097841
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1736.6073121581
Atomization energy at 298.15 K (kcal/mol): -1746.864574272
Atomization enthalpy at 298.15 K (kcal/mol): -1756.940486285
Atomization free energy at 298.15 K (kcal/mol): -1614.979125215