Molecule SMILES: CCC1OCC11CN1
Rotational constants A, B, C (GHz): 3.66739, 1.4964, 1.20902
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1055.212
Zero-point vibrational energy (Hartree): 0.165293
Internal energy at 0 K (Hartree): -365.017068
Internal energy at 298.15 K (Hartree): -365.008851
Enthalpy at 298.15 K (Hartree): -365.007907
Free energy at 298.15 K (Hartree): -365.049927
Heat capacity at 298.15 K (cal/mol K): 30.35
Atomization energy at 0 K (kcal/mol): -1747.608172437
Atomization energy at 298.15 K (kcal/mol): -1759.338198174
Atomization enthalpy at 298.15 K (kcal/mol): -1770.007733701
Atomization free energy at 298.15 K (kcal/mol): -1621.106123091