Molecule SMILES: OCC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.19119, 1.08995, 1.02894
Dipole moment mu (Debye): 1.5094
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1219.4882
Zero-point vibrational energy (Hartree): 0.171372
Internal energy at 0 K (Hartree): -402.976463
Internal energy at 298.15 K (Hartree): -402.96841
Enthalpy at 298.15 K (Hartree): -402.967466
Free energy at 298.15 K (Hartree): -403.009045
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1818.2801185441
Atomization energy at 298.15 K (kcal/mol): -1831.0022360101
Atomization enthalpy at 298.15 K (kcal/mol): -1842.264140033
Atomization free energy at 298.15 K (kcal/mol): -1682.4771308001