Molecule SMILES: CC(O)CCNC(N)=O
Rotational constants A, B, C (GHz): 4.09078, 0.64962, 0.59915
Dipole moment mu (Debye): 2.4221
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1879.9544
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -457.588351
Internal energy at 298.15 K (Hartree): -457.577369
Enthalpy at 298.15 K (Hartree): -457.576425
Free energy at 298.15 K (Hartree): -457.625391
Heat capacity at 298.15 K (cal/mol K): 39.348
Atomization energy at 0 K (kcal/mol): -1916.6227015151
Atomization energy at 298.15 K (kcal/mol): -1928.394142846
Atomization enthalpy at 298.15 K (kcal/mol): -1940.249042874
Atomization free energy at 298.15 K (kcal/mol): -1776.367537416