Molecule SMILES: OC1CCNC(=O)OC1
Rotational constants A, B, C (GHz): 3.20052, 1.2196, 0.93849
Dipole moment mu (Debye): 3.5671
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1212.9434
Zero-point vibrational energy (Hartree): 0.149536
Internal energy at 0 K (Hartree): -476.261765
Internal energy at 298.15 K (Hartree): -476.253415
Enthalpy at 298.15 K (Hartree): -476.25247
Free energy at 298.15 K (Hartree): -476.294863
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1724.3006056501
Atomization energy at 298.15 K (kcal/mol): -1735.057992437
Atomization enthalpy at 298.15 K (kcal/mol): -1745.133276941
Atomization free energy at 298.15 K (kcal/mol): -1601.680326978