Molecule SMILES: OCC1CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.09543, 1.39441, 1.24628
Dipole moment mu (Debye): 2.0489
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1078.9148
Zero-point vibrational energy (Hartree): 0.173651
Internal energy at 0 K (Hartree): -403.100995
Internal energy at 298.15 K (Hartree): -403.093374
Enthalpy at 298.15 K (Hartree): -403.092429
Free energy at 298.15 K (Hartree): -403.133189
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1896.4250693321
Atomization energy at 298.15 K (kcal/mol): -1909.4182706861
Atomization enthalpy at 298.15 K (kcal/mol): -1920.6795472
Atomization free energy at 298.15 K (kcal/mol): -1760.3786080961