Molecule SMILES: OC12C3C4N3C1C24C=O
Rotational constants A, B, C (GHz): 3.40823, 1.76285, 1.43108
Dipole moment mu (Debye): 1.9268
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 875.8936
Zero-point vibrational energy (Hartree): 0.099187
Internal energy at 0 K (Hartree): -436.563591
Internal energy at 298.15 K (Hartree): -436.556672
Enthalpy at 298.15 K (Hartree): -436.555728
Free energy at 298.15 K (Hartree): -436.594765
Heat capacity at 298.15 K (cal/mol K): 26.986
Atomization energy at 0 K (kcal/mol): -1423.551229675
Atomization energy at 298.15 K (kcal/mol): -1431.6529983741
Atomization enthalpy at 298.15 K (kcal/mol): -1439.356926367
Atomization free energy at 298.15 K (kcal/mol): -1326.721570903