Molecule SMILES: OCC1CCNC(=O)N1
Rotational constants A, B, C (GHz): 2.6003, 1.25006, 0.88189
Dipole moment mu (Debye): 4.9536
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1293.2607
Zero-point vibrational energy (Hartree): 0.16175
Internal energy at 0 K (Hartree): -456.394385
Internal energy at 298.15 K (Hartree): -456.385507
Enthalpy at 298.15 K (Hartree): -456.384563
Free energy at 298.15 K (Hartree): -456.42828
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1795.2499107351
Atomization energy at 298.15 K (kcal/mol): -1806.5645255141
Atomization enthalpy at 298.15 K (kcal/mol): -1817.2334335321
Atomization free energy at 298.15 K (kcal/mol): -1666.392192603