Molecule SMILES: OCCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.38075, 0.96637, 0.93374
Dipole moment mu (Debye): 1.2843
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1277.4172
Zero-point vibrational energy (Hartree): 0.146997
Internal energy at 0 K (Hartree): -401.814692
Internal energy at 298.15 K (Hartree): -401.80668
Enthalpy at 298.15 K (Hartree): -401.805736
Free energy at 298.15 K (Hartree): -401.847844
Heat capacity at 298.15 K (cal/mol K): 30.319
Atomization energy at 0 K (kcal/mol): -1717.109980019
Atomization energy at 298.15 K (kcal/mol): -1728.0807198661
Atomization enthalpy at 298.15 K (kcal/mol): -1738.156631879
Atomization free energy at 298.15 K (kcal/mol): -1595.0356341771