Molecule SMILES: C1C2OC34CN(C3)C1C24
Rotational constants A, B, C (GHz): 3.02401, 2.18548, 1.80063
Dipole moment mu (Debye): 1.3657
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 823.3961
Zero-point vibrational energy (Hartree): 0.150024
Internal energy at 0 K (Hartree): -401.761693
Internal energy at 298.15 K (Hartree): -401.755777
Enthalpy at 298.15 K (Hartree): -401.754833
Free energy at 298.15 K (Hartree): -401.791452
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1683.852630528
Atomization energy at 298.15 K (kcal/mol): -1696.138629239
Atomization enthalpy at 298.15 K (kcal/mol): -1706.214541252
Atomization free energy at 298.15 K (kcal/mol): -1559.649146649