Molecule SMILES: C#CC(=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.78198, 1.3781, 0.92158
Dipole moment mu (Debye): 1.4482
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1140.5352
Zero-point vibrational energy (Hartree): 0.074198
Internal energy at 0 K (Hartree): -472.639595
Internal energy at 298.15 K (Hartree): -472.630779
Enthalpy at 298.15 K (Hartree): -472.629835
Free energy at 298.15 K (Hartree): -472.675766
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1334.911190862
Atomization energy at 298.15 K (kcal/mol): -1340.044841991
Atomization enthalpy at 298.15 K (kcal/mol): -1346.5627779741
Atomization free energy at 298.15 K (kcal/mol): -1254.332132663