Molecule SMILES: C1OCC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.24993, 1.99532, 1.65343
Dipole moment mu (Debye): 1.2107
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 858.9885
Zero-point vibrational energy (Hartree): 0.151317
Internal energy at 0 K (Hartree): -401.876093
Internal energy at 298.15 K (Hartree): -401.870035
Enthalpy at 298.15 K (Hartree): -401.869091
Free energy at 298.15 K (Hartree): -401.906153
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1755.6396601281
Atomization energy at 298.15 K (kcal/mol): -1767.836552561
Atomization enthalpy at 298.15 K (kcal/mol): -1777.912464574
Atomization free energy at 298.15 K (kcal/mol): -1631.6250564581