Molecule SMILES: CC12OC3C4NC4C1C23
Rotational constants A, B, C (GHz): 3.44605, 1.63761, 1.5578
Dipole moment mu (Debye): 2.7153
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 934.7875
Zero-point vibrational energy (Hartree): 0.14895
Internal energy at 0 K (Hartree): -401.871332
Internal energy at 298.15 K (Hartree): -401.864501
Enthalpy at 298.15 K (Hartree): -401.863557
Free energy at 298.15 K (Hartree): -401.902119
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1752.652089779
Atomization energy at 298.15 K (kcal/mol): -1764.363917755
Atomization enthalpy at 298.15 K (kcal/mol): -1774.439829768
Atomization free energy at 298.15 K (kcal/mol): -1629.0936851521