Molecule SMILES: CCN1CCOCC1=O
Rotational constants A, B, C (GHz): 2.61558, 1.3677, 0.98904
Dipole moment mu (Debye): 3.489
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1235.5786
Zero-point vibrational energy (Hartree): 0.172156
Internal energy at 0 K (Hartree): -440.321537
Internal energy at 298.15 K (Hartree): -440.312582
Enthalpy at 298.15 K (Hartree): -440.311638
Free energy at 298.15 K (Hartree): -440.355965
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1898.141306447
Atomization energy at 298.15 K (kcal/mol): -1910.2967832861
Atomization enthalpy at 298.15 K (kcal/mol): -1921.558687309
Atomization free energy at 298.15 K (kcal/mol): -1763.240676645