Molecule SMILES: C1C2C3OC4C3CC4N12
Rotational constants A, B, C (GHz): 2.88597, 2.22711, 1.8004
Dipole moment mu (Debye): 1.1736
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 829.9634
Zero-point vibrational energy (Hartree): 0.151252
Internal energy at 0 K (Hartree): -401.873904
Internal energy at 298.15 K (Hartree): -401.868052
Enthalpy at 298.15 K (Hartree): -401.867108
Free energy at 298.15 K (Hartree): -401.903667
Heat capacity at 298.15 K (cal/mol K): 25.894
Atomization energy at 0 K (kcal/mol): -1754.266042927
Atomization energy at 298.15 K (kcal/mol): -1766.592202214
Atomization enthalpy at 298.15 K (kcal/mol): -1776.668114227
Atomization free energy at 298.15 K (kcal/mol): -1630.065069084