Molecule SMILES: CCOC1CNCC1=O
Rotational constants A, B, C (GHz): 3.2585, 1.02248, 0.82458
Dipole moment mu (Debye): 2.1207
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1430.9099
Zero-point vibrational energy (Hartree): 0.170563
Internal energy at 0 K (Hartree): -440.291088
Internal energy at 298.15 K (Hartree): -440.281704
Enthalpy at 298.15 K (Hartree): -440.28076
Free energy at 298.15 K (Hartree): -440.326231
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1879.034284906
Atomization energy at 298.15 K (kcal/mol): -1890.920560384
Atomization enthalpy at 298.15 K (kcal/mol): -1902.182464407
Atomization free energy at 298.15 K (kcal/mol): -1744.5823240391