Molecule SMILES: OCC1CCNC(=O)O1
Rotational constants A, B, C (GHz): 2.57471, 1.31156, 0.91009
Dipole moment mu (Debye): 5.0694
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1249.1254
Zero-point vibrational energy (Hartree): 0.149364
Internal energy at 0 K (Hartree): -476.271291
Internal energy at 298.15 K (Hartree): -476.262722
Enthalpy at 298.15 K (Hartree): -476.261777
Free energy at 298.15 K (Hartree): -476.305056
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1730.2782563841
Atomization energy at 298.15 K (kcal/mol): -1740.8982187001
Atomization enthalpy at 298.15 K (kcal/mol): -1750.9735032041
Atomization free energy at 298.15 K (kcal/mol): -1608.076526215