Molecule SMILES: OCC1(O)CCNC1=O
Rotational constants A, B, C (GHz): 2.62413, 1.52581, 1.20006
Dipole moment mu (Debye): 3.92
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1067.8605
Zero-point vibrational energy (Hartree): 0.149305
Internal energy at 0 K (Hartree): -476.268847
Internal energy at 298.15 K (Hartree): -476.260467
Enthalpy at 298.15 K (Hartree): -476.259522
Free energy at 298.15 K (Hartree): -476.301607
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1728.7446243881
Atomization energy at 298.15 K (kcal/mol): -1739.483185905
Atomization enthalpy at 298.15 K (kcal/mol): -1749.558470409
Atomization free energy at 298.15 K (kcal/mol): -1605.912247674