Molecule SMILES: CCCOCC1(C)CN1
Rotational constants A, B, C (GHz): 4.43719, 0.64798, 0.6008
Dipole moment mu (Debye): 2.501
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1974.7383
Zero-point vibrational energy (Hartree): 0.215743
Internal energy at 0 K (Hartree): -405.525312
Internal energy at 298.15 K (Hartree): -405.514374
Enthalpy at 298.15 K (Hartree): -405.51343
Free energy at 298.15 K (Hartree): -405.562308
Heat capacity at 298.15 K (cal/mol K): 39.109
Atomization energy at 0 K (kcal/mol): -2162.0025658571
Atomization energy at 298.15 K (kcal/mol): -2176.468530834
Atomization enthalpy at 298.15 K (kcal/mol): -2190.102418877
Atomization free energy at 298.15 K (kcal/mol): -2002.227479295