Molecule SMILES: OCC1CCNC(=O)C1
Rotational constants A, B, C (GHz): 2.61006, 1.15301, 0.83969
Dipole moment mu (Debye): 4.8604
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1359.87
Zero-point vibrational energy (Hartree): 0.172695
Internal energy at 0 K (Hartree): -440.33099
Internal energy at 298.15 K (Hartree): -440.321988
Enthalpy at 298.15 K (Hartree): -440.321043
Free energy at 298.15 K (Hartree): -440.365028
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1904.073149024
Atomization energy at 298.15 K (kcal/mol): -1916.19913294
Atomization enthalpy at 298.15 K (kcal/mol): -1927.460409454
Atomization free energy at 298.15 K (kcal/mol): -1768.927790712