Molecule SMILES: OC12CC3C1C1CN3C21
Rotational constants A, B, C (GHz): 3.38509, 1.90097, 1.59357
Dipole moment mu (Debye): 0.4792
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 875.499
Zero-point vibrational energy (Hartree): 0.150239
Internal energy at 0 K (Hartree): -401.872637
Internal energy at 298.15 K (Hartree): -401.866312
Enthalpy at 298.15 K (Hartree): -401.865368
Free energy at 298.15 K (Hartree): -401.902816
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1753.4709890241
Atomization energy at 298.15 K (kcal/mol): -1765.500336554
Atomization enthalpy at 298.15 K (kcal/mol): -1775.576248567
Atomization free energy at 298.15 K (kcal/mol): -1629.531058925