Molecule SMILES: CCC(=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.14797, 1.05033, 0.79609
Dipole moment mu (Debye): 4.6927
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1377.4777
Zero-point vibrational energy (Hartree): 0.121073
Internal energy at 0 K (Hartree): -475.0856
Internal energy at 298.15 K (Hartree): -475.075812
Enthalpy at 298.15 K (Hartree): -475.074867
Free energy at 298.15 K (Hartree): -475.121989
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1614.0981025791
Atomization energy at 298.15 K (kcal/mol): -1622.176025936
Atomization enthalpy at 298.15 K (kcal/mol): -1631.06531843
Atomization free energy at 298.15 K (kcal/mol): -1506.913917798