Molecule SMILES: CC(C=O)C(C=O)C#N
Rotational constants A, B, C (GHz): 1.99212, 1.3489, 0.84911
Dipole moment mu (Debye): 3.0188
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1290.9895
Zero-point vibrational energy (Hartree): 0.120209
Internal energy at 0 K (Hartree): -437.909377
Internal energy at 298.15 K (Hartree): -437.899356
Enthalpy at 298.15 K (Hartree): -437.898412
Free energy at 298.15 K (Hartree): -437.945821
Heat capacity at 298.15 K (cal/mol K): 33.446
Atomization energy at 0 K (kcal/mol): -1640.1924368351
Atomization energy at 298.15 K (kcal/mol): -1648.124778104
Atomization enthalpy at 298.15 K (kcal/mol): -1657.014698107
Atomization free energy at 298.15 K (kcal/mol): -1533.2987887211