Molecule SMILES: OC12C3N=C4OC(C13)C24
Rotational constants A, B, C (GHz): 3.78795, 1.83948, 1.61825
Dipole moment mu (Debye): 2.9801
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 809.8709
Zero-point vibrational energy (Hartree): 0.1
Internal energy at 0 K (Hartree): -436.536276
Internal energy at 298.15 K (Hartree): -436.530004
Enthalpy at 298.15 K (Hartree): -436.52906
Free energy at 298.15 K (Hartree): -436.566426
Heat capacity at 298.15 K (cal/mol K): 26.224
Atomization energy at 0 K (kcal/mol): -1406.41082134
Atomization energy at 298.15 K (kcal/mol): -1414.9185883621
Atomization enthalpy at 298.15 K (kcal/mol): -1422.6225163551
Atomization free energy at 298.15 K (kcal/mol): -1308.938593352