Molecule SMILES: O=C1NCCC2OC12
Rotational constants A, B, C (GHz): 3.21857, 2.33731, 1.49533
Dipole moment mu (Debye): 4.5892
Isotropic polarizability alpha (Bohr^3): 61.0
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 817.1984
Zero-point vibrational energy (Hartree): 0.121326
Internal energy at 0 K (Hartree): -399.816918
Internal energy at 298.15 K (Hartree): -399.81031
Enthalpy at 298.15 K (Hartree): -399.809366
Free energy at 298.15 K (Hartree): -399.847834
Heat capacity at 298.15 K (cal/mol K): 25.071
Atomization energy at 0 K (kcal/mol): -1486.021633152
Atomization energy at 298.15 K (kcal/mol): -1495.2064823851
Atomization enthalpy at 298.15 K (kcal/mol): -1503.504033892
Atomization free energy at 298.15 K (kcal/mol): -1384.786233691