Molecule SMILES: C(CC=O)CC(=O)C#N
Rotational constants A, B, C (GHz): 6.01587, 0.54093, 0.50685
Dipole moment mu (Debye): 1.9587
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1999.7776
Zero-point vibrational energy (Hartree): 0.120765
Internal energy at 0 K (Hartree): -437.91502
Internal energy at 298.15 K (Hartree): -437.905102
Enthalpy at 298.15 K (Hartree): -437.904158
Free energy at 298.15 K (Hartree): -437.952056
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1643.7334701221
Atomization energy at 298.15 K (kcal/mol): -1651.7304448181
Atomization enthalpy at 298.15 K (kcal/mol): -1660.620364821
Atomization free energy at 298.15 K (kcal/mol): -1537.2113073361