Molecule SMILES: C1C2COCCCN12
Rotational constants A, B, C (GHz): 3.28563, 2.13313, 1.45834
Dipole moment mu (Debye): 1.5355
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 889.237
Zero-point vibrational energy (Hartree): 0.168376
Internal energy at 0 K (Hartree): -365.031576
Internal energy at 298.15 K (Hartree): -365.024761
Enthalpy at 298.15 K (Hartree): -365.023817
Free energy at 298.15 K (Hartree): -365.062182
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1756.712073009
Atomization energy at 298.15 K (kcal/mol): -1769.321866364
Atomization enthalpy at 298.15 K (kcal/mol): -1779.991401891
Atomization free energy at 298.15 K (kcal/mol): -1628.796245886