Molecule SMILES: CCC(CC=O)C(N)=O
Rotational constants A, B, C (GHz): 2.56151, 1.00878, 0.89876
Dipole moment mu (Debye): 4.8314
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1378.0007
Zero-point vibrational energy (Hartree): 0.168263
Internal energy at 0 K (Hartree): -440.333839
Internal energy at 298.15 K (Hartree): -440.322991
Enthalpy at 298.15 K (Hartree): -440.322047
Free energy at 298.15 K (Hartree): -440.371145
Heat capacity at 298.15 K (cal/mol K): 37.45
Atomization energy at 0 K (kcal/mol): -1905.8609221651
Atomization energy at 298.15 K (kcal/mol): -1916.828524467
Atomization enthalpy at 298.15 K (kcal/mol): -1928.09042849
Atomization free energy at 298.15 K (kcal/mol): -1772.7662632651