Molecule SMILES: CC1(COCCO)CN1
Rotational constants A, B, C (GHz): 3.71062, 0.74152, 0.67792
Dipole moment mu (Debye): 2.1436
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1724.226
Zero-point vibrational energy (Hartree): 0.192731
Internal energy at 0 K (Hartree): -441.445298
Internal energy at 298.15 K (Hartree): -441.434897
Enthalpy at 298.15 K (Hartree): -441.433952
Free energy at 298.15 K (Hartree): -441.481947
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -1975.4598278821
Atomization energy at 298.15 K (kcal/mol): -1988.485032195
Atomization enthalpy at 298.15 K (kcal/mol): -2000.932300719
Atomization free energy at 298.15 K (kcal/mol): -1828.581933797