Molecule SMILES: OCC1C2CCCN12
Rotational constants A, B, C (GHz): 3.67402, 1.47096, 1.4551
Dipole moment mu (Debye): 2.6477
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 971.2439
Zero-point vibrational energy (Hartree): 0.167341
Internal energy at 0 K (Hartree): -365.032209
Internal energy at 298.15 K (Hartree): -365.024518
Enthalpy at 298.15 K (Hartree): -365.023574
Free energy at 298.15 K (Hartree): -365.064708
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1757.1092862061
Atomization energy at 298.15 K (kcal/mol): -1769.1693816771
Atomization enthalpy at 298.15 K (kcal/mol): -1779.838917204
Atomization free energy at 298.15 K (kcal/mol): -1630.3813336201