Molecule SMILES: C1OCC23NC2CC=C13
Rotational constants A, B, C (GHz): 3.14281, 1.6914, 1.27156
Dipole moment mu (Debye): 2.0975
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 999.2091
Zero-point vibrational energy (Hartree): 0.150584
Internal energy at 0 K (Hartree): -401.925595
Internal energy at 298.15 K (Hartree): -401.918637
Enthalpy at 298.15 K (Hartree): -401.917692
Free energy at 298.15 K (Hartree): -401.956865
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1786.702610646
Atomization energy at 298.15 K (kcal/mol): -1798.334744979
Atomization enthalpy at 298.15 K (kcal/mol): -1808.410029483
Atomization free energy at 298.15 K (kcal/mol): -1663.4472928661