Molecule SMILES: C1CC23CC4OC2C4N13
Rotational constants A, B, C (GHz): 3.69945, 1.74158, 1.64
Dipole moment mu (Debye): 1.169
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 881.736
Zero-point vibrational energy (Hartree): 0.150361
Internal energy at 0 K (Hartree): -401.849847
Internal energy at 298.15 K (Hartree): -401.843816
Enthalpy at 298.15 K (Hartree): -401.842872
Free energy at 298.15 K (Hartree): -401.879814
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1739.1700589141
Atomization energy at 298.15 K (kcal/mol): -1751.3838940901
Atomization enthalpy at 298.15 K (kcal/mol): -1761.459806103
Atomization free energy at 298.15 K (kcal/mol): -1615.0970969071