Molecule SMILES: CCC(O)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 2.64082, 1.10363, 0.85229
Dipole moment mu (Debye): 2.8415
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1366.7883
Zero-point vibrational energy (Hartree): 0.145312
Internal energy at 0 K (Hartree): -476.275101
Internal energy at 298.15 K (Hartree): -476.264919
Enthalpy at 298.15 K (Hartree): -476.263974
Free energy at 298.15 K (Hartree): -476.310682
Heat capacity at 298.15 K (cal/mol K): 36.352
Atomization energy at 0 K (kcal/mol): -1732.6690656741
Atomization energy at 298.15 K (kcal/mol): -1742.276855973
Atomization enthalpy at 298.15 K (kcal/mol): -1752.352140477
Atomization free energy at 298.15 K (kcal/mol): -1611.606891849