Molecule SMILES: CCC1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.36432, 1.11689, 1.07354
Dipole moment mu (Debye): 0.5597
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1216.1971
Zero-point vibrational energy (Hartree): 0.170597
Internal energy at 0 K (Hartree): -402.973064
Internal energy at 298.15 K (Hartree): -402.965025
Enthalpy at 298.15 K (Hartree): -402.964081
Free energy at 298.15 K (Hartree): -403.005558
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1816.1472154531
Atomization energy at 298.15 K (kcal/mol): -1828.8781180451
Atomization enthalpy at 298.15 K (kcal/mol): -1840.140022068
Atomization free energy at 298.15 K (kcal/mol): -1680.289006917