Molecule SMILES: OC12C3C4C(C1N34)C2=O
Rotational constants A, B, C (GHz): 2.88423, 2.07432, 1.50814
Dipole moment mu (Debye): 2.2916
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 843.3546
Zero-point vibrational energy (Hartree): 0.101183
Internal energy at 0 K (Hartree): -436.597948
Internal energy at 298.15 K (Hartree): -436.591451
Enthalpy at 298.15 K (Hartree): -436.590507
Free energy at 298.15 K (Hartree): -436.628683
Heat capacity at 298.15 K (cal/mol K): 25.948
Atomization energy at 0 K (kcal/mol): -1445.110556388
Atomization energy at 298.15 K (kcal/mol): -1453.477133885
Atomization enthalpy at 298.15 K (kcal/mol): -1461.181061878
Atomization free energy at 298.15 K (kcal/mol): -1348.0054211651