Molecule SMILES: C1C2C3OC4C3N2CC14
Rotational constants A, B, C (GHz): 2.96034, 2.2365, 2.1528
Dipole moment mu (Debye): 0.9241
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 777.9622
Zero-point vibrational energy (Hartree): 0.153001
Internal energy at 0 K (Hartree): -401.909902
Internal energy at 298.15 K (Hartree): -401.904625
Enthalpy at 298.15 K (Hartree): -401.903681
Free energy at 298.15 K (Hartree): -401.939164
Heat capacity at 298.15 K (cal/mol K): 24.137
Atomization energy at 0 K (kcal/mol): -1776.8551119091
Atomization energy at 298.15 K (kcal/mol): -1789.542088871
Atomization enthalpy at 298.15 K (kcal/mol): -1799.618000884
Atomization free energy at 298.15 K (kcal/mol): -1652.339756057