Molecule SMILES: CC1OCCNCC1=O
Rotational constants A, B, C (GHz): 2.20654, 1.68213, 1.10336
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1143.0418
Zero-point vibrational energy (Hartree): 0.171789
Internal energy at 0 K (Hartree): -440.289937
Internal energy at 298.15 K (Hartree): -440.281146
Enthalpy at 298.15 K (Hartree): -440.280202
Free energy at 298.15 K (Hartree): -440.323903
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1878.3120220471
Atomization energy at 298.15 K (kcal/mol): -1890.570410362
Atomization enthalpy at 298.15 K (kcal/mol): -1901.832314385
Atomization free energy at 298.15 K (kcal/mol): -1743.1214830871