Molecule SMILES: CCNC(=O)NCCO
Rotational constants A, B, C (GHz): 4.19216, 0.62381, 0.56327
Dipole moment mu (Debye): 3.8145
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 2005.444
Zero-point vibrational energy (Hartree): 0.181428
Internal energy at 0 K (Hartree): -457.580953
Internal energy at 298.15 K (Hartree): -457.569774
Enthalpy at 298.15 K (Hartree): -457.56883
Free energy at 298.15 K (Hartree): -457.619376
Heat capacity at 298.15 K (cal/mol K): 38.482
Atomization energy at 0 K (kcal/mol): -1911.980389933
Atomization energy at 298.15 K (kcal/mol): -1923.628211991
Atomization enthalpy at 298.15 K (kcal/mol): -1935.483112019
Atomization free energy at 298.15 K (kcal/mol): -1772.593070781