Molecule SMILES: CN1C2C3C4OC4C2C13
Rotational constants A, B, C (GHz): 4.76454, 1.36939, 1.30262
Dipole moment mu (Debye): 1.8638
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1007.9358
Zero-point vibrational energy (Hartree): 0.148842
Internal energy at 0 K (Hartree): -401.842618
Internal energy at 298.15 K (Hartree): -401.835946
Enthalpy at 298.15 K (Hartree): -401.835002
Free energy at 298.15 K (Hartree): -401.873322
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1734.633796353
Atomization energy at 298.15 K (kcal/mol): -1746.44539826
Atomization enthalpy at 298.15 K (kcal/mol): -1756.521310273
Atomization free energy at 298.15 K (kcal/mol): -1611.023308479