Molecule SMILES: C1C2C3OC3C3CN3C12
Rotational constants A, B, C (GHz): 2.4171, 2.32269, 1.53534
Dipole moment mu (Debye): 1.0615
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 897.4668
Zero-point vibrational energy (Hartree): 0.150377
Internal energy at 0 K (Hartree): -401.888067
Internal energy at 298.15 K (Hartree): -401.881554
Enthalpy at 298.15 K (Hartree): -401.88061
Free energy at 298.15 K (Hartree): -401.918561
Heat capacity at 298.15 K (cal/mol K): 27.64
Atomization energy at 0 K (kcal/mol): -1763.153452894
Atomization energy at 298.15 K (kcal/mol): -1775.064828732
Atomization enthalpy at 298.15 K (kcal/mol): -1785.140740745
Atomization free energy at 298.15 K (kcal/mol): -1639.41118813