Molecule SMILES: OC12C3C4C(C13)N4C2=O
Rotational constants A, B, C (GHz): 2.89035, 2.2227, 1.52504
Dipole moment mu (Debye): 3.0653
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 827.52
Zero-point vibrational energy (Hartree): 0.101177
Internal energy at 0 K (Hartree): -436.630803
Internal energy at 298.15 K (Hartree): -436.624331
Enthalpy at 298.15 K (Hartree): -436.623387
Free energy at 298.15 K (Hartree): -436.661411
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1465.7273645831
Atomization energy at 298.15 K (kcal/mol): -1474.109629805
Atomization enthalpy at 298.15 K (kcal/mol): -1481.813557798
Atomization free energy at 298.15 K (kcal/mol): -1368.542535717