Molecule SMILES: C1OC23CC4C2CN4C13
Rotational constants A, B, C (GHz): 2.9747, 2.12692, 1.71955
Dipole moment mu (Debye): 0.8186
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 846.9817
Zero-point vibrational energy (Hartree): 0.150765
Internal energy at 0 K (Hartree): -401.830065
Internal energy at 298.15 K (Hartree): -401.824085
Enthalpy at 298.15 K (Hartree): -401.823141
Free energy at 298.15 K (Hartree): -401.859974
Heat capacity at 298.15 K (cal/mol K): 26.197
Atomization energy at 0 K (kcal/mol): -1726.7566758761
Atomization energy at 298.15 K (kcal/mol): -1739.0025140111
Atomization enthalpy at 298.15 K (kcal/mol): -1749.078426024
Atomization free energy at 298.15 K (kcal/mol): -1602.6473183471