Molecule SMILES: OC12C3NC3C3C1CC23
Rotational constants A, B, C (GHz): 2.94654, 1.99339, 1.49881
Dipole moment mu (Debye): 2.8354
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 903.718
Zero-point vibrational energy (Hartree): 0.149892
Internal energy at 0 K (Hartree): -401.8651
Internal energy at 298.15 K (Hartree): -401.858473
Enthalpy at 298.15 K (Hartree): -401.857529
Free energy at 298.15 K (Hartree): -401.895566
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1748.741453691
Atomization energy at 298.15 K (kcal/mol): -1760.581293503
Atomization enthalpy at 298.15 K (kcal/mol): -1770.657205516
Atomization free energy at 298.15 K (kcal/mol): -1624.981618675