Molecule SMILES: CC(CC(N)=O)C(N)=O
Rotational constants A, B, C (GHz): 3.22883, 0.86267, 0.79299
Dipole moment mu (Debye): 0.6067
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1481.725
Zero-point vibrational energy (Hartree): 0.157042
Internal energy at 0 K (Hartree): -456.423133
Internal energy at 298.15 K (Hartree): -456.411938
Enthalpy at 298.15 K (Hartree): -456.410993
Free energy at 298.15 K (Hartree): -456.461654
Heat capacity at 298.15 K (cal/mol K): 38.193
Atomization energy at 0 K (kcal/mol): -1813.2895394671
Atomization energy at 298.15 K (kcal/mol): -1823.150215893
Atomization enthalpy at 298.15 K (kcal/mol): -1833.8184964021
Atomization free energy at 298.15 K (kcal/mol): -1687.3346779691