Molecule SMILES: CCC(OC)C1CN1
Rotational constants A, B, C (GHz): 2.86618, 1.53809, 1.12871
Dipole moment mu (Debye): 2.4223
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1135.5927
Zero-point vibrational energy (Hartree): 0.187775
Internal energy at 0 K (Hartree): -366.226973
Internal energy at 298.15 K (Hartree): -366.217443
Enthalpy at 298.15 K (Hartree): -366.216499
Free energy at 298.15 K (Hartree): -366.261553
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -1878.982829168
Atomization energy at 298.15 K (kcal/mol): -1891.666041076
Atomization enthalpy at 298.15 K (kcal/mol): -1903.521568613
Atomization free energy at 298.15 K (kcal/mol): -1740.189761039