Molecule SMILES: OCC1CC1N1CC1
Rotational constants A, B, C (GHz): 4.58752, 1.1422, 1.01524
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1190.1418
Zero-point vibrational energy (Hartree): 0.164917
Internal energy at 0 K (Hartree): -365.002969
Internal energy at 298.15 K (Hartree): -364.994467
Enthalpy at 298.15 K (Hartree): -364.993522
Free energy at 298.15 K (Hartree): -365.036492
Heat capacity at 298.15 K (cal/mol K): 31.145
Atomization energy at 0 K (kcal/mol): -1738.7609230461
Atomization energy at 298.15 K (kcal/mol): -1750.312108718
Atomization enthalpy at 298.15 K (kcal/mol): -1760.981016736
Atomization free energy at 298.15 K (kcal/mol): -1612.675539676