Molecule SMILES: CN1CC(C1)OCCO
Rotational constants A, B, C (GHz): 5.11225, 0.66061, 0.62716
Dipole moment mu (Debye): 1.7872
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1838.7559
Zero-point vibrational energy (Hartree): 0.193012
Internal energy at 0 K (Hartree): -441.441959
Internal energy at 298.15 K (Hartree): -441.431937
Enthalpy at 298.15 K (Hartree): -441.430992
Free energy at 298.15 K (Hartree): -441.478035
Heat capacity at 298.15 K (cal/mol K): 36.092
Atomization energy at 0 K (kcal/mol): -1973.364575331
Atomization energy at 298.15 K (kcal/mol): -1986.627605555
Atomization enthalpy at 298.15 K (kcal/mol): -1999.074874079
Atomization free energy at 298.15 K (kcal/mol): -1826.127118589