Molecule SMILES: COC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.44924, 1.5029, 1.42704
Dipole moment mu (Debye): 2.5965
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 986.1323
Zero-point vibrational energy (Hartree): 0.148635
Internal energy at 0 K (Hartree): -401.873135
Internal energy at 298.15 K (Hartree): -401.865949
Enthalpy at 298.15 K (Hartree): -401.865005
Free energy at 298.15 K (Hartree): -401.904802
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1753.7834885061
Atomization energy at 298.15 K (kcal/mol): -1765.2725507871
Atomization enthalpy at 298.15 K (kcal/mol): -1775.3484628
Atomization free energy at 298.15 K (kcal/mol): -1630.7772917991