Molecule SMILES: N=C1CC(=O)NCCO1
Rotational constants A, B, C (GHz): 2.25464, 1.68217, 1.05305
Dipole moment mu (Debye): 5.3647
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1110.9723
Zero-point vibrational energy (Hartree): 0.137962
Internal energy at 0 K (Hartree): -455.183405
Internal energy at 298.15 K (Hartree): -455.175298
Enthalpy at 298.15 K (Hartree): -455.174353
Free energy at 298.15 K (Hartree): -455.216703
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1663.200681829
Atomization energy at 298.15 K (kcal/mol): -1673.222000559
Atomization enthalpy at 298.15 K (kcal/mol): -1682.704289058
Atomization free energy at 298.15 K (kcal/mol): -1547.339302596