Molecule SMILES: CCCOCC1CN1
Rotational constants A, B, C (GHz): 8.51703, 0.68602, 0.66589
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1748.0204
Zero-point vibrational energy (Hartree): 0.187836
Internal energy at 0 K (Hartree): -366.227885
Internal energy at 298.15 K (Hartree): -366.218344
Enthalpy at 298.15 K (Hartree): -366.2174
Free energy at 298.15 K (Hartree): -366.263326
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1879.5551173761
Atomization energy at 298.15 K (kcal/mol): -1892.231426685
Atomization enthalpy at 298.15 K (kcal/mol): -1904.086954222
Atomization free energy at 298.15 K (kcal/mol): -1741.302334496