Molecule SMILES: CCC(OC)C(N)=O
Rotational constants A, B, C (GHz): 2.38844, 1.66897, 1.15777
Dipole moment mu (Debye): 3.7999
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1106.8975
Zero-point vibrational energy (Hartree): 0.162876
Internal energy at 0 K (Hartree): -402.22653
Internal energy at 298.15 K (Hartree): -402.216327
Enthalpy at 298.15 K (Hartree): -402.215383
Free energy at 298.15 K (Hartree): -402.262146
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1742.3716098321
Atomization energy at 298.15 K (kcal/mol): -1752.854775186
Atomization enthalpy at 298.15 K (kcal/mol): -1763.524310713
Atomization free energy at 298.15 K (kcal/mol): -1617.343579127