Molecule SMILES: C1OC11CC2C3CN2C13
Rotational constants A, B, C (GHz): 4.13867, 1.42795, 1.32601
Dipole moment mu (Debye): 0.7782
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 998.9488
Zero-point vibrational energy (Hartree): 0.149707
Internal energy at 0 K (Hartree): -401.859816
Internal energy at 298.15 K (Hartree): -401.853254
Enthalpy at 298.15 K (Hartree): -401.85231
Free energy at 298.15 K (Hartree): -401.890649
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1745.4256961351
Atomization energy at 298.15 K (kcal/mol): -1757.3063240321
Atomization enthalpy at 298.15 K (kcal/mol): -1767.382236045
Atomization free energy at 298.15 K (kcal/mol): -1621.896156922