Molecule SMILES: C1CC23COC4C2N1C34
Rotational constants A, B, C (GHz): 3.77255, 1.86499, 1.49268
Dipole moment mu (Debye): 2.0259
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 889.3956
Zero-point vibrational energy (Hartree): 0.151404
Internal energy at 0 K (Hartree): -401.882303
Internal energy at 298.15 K (Hartree): -401.876334
Enthalpy at 298.15 K (Hartree): -401.875389
Free energy at 298.15 K (Hartree): -401.91227
Heat capacity at 298.15 K (cal/mol K): 25.792
Atomization energy at 0 K (kcal/mol): -1759.536491018
Atomization energy at 298.15 K (kcal/mol): -1771.789231752
Atomization enthalpy at 298.15 K (kcal/mol): -1781.864516256
Atomization free energy at 298.15 K (kcal/mol): -1635.463529011