Molecule SMILES: C1C(=O)CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.1603, 1.46223, 1.02808
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1124.8928
Zero-point vibrational energy (Hartree): 0.09805
Internal energy at 0 K (Hartree): -436.708915
Internal energy at 298.15 K (Hartree): -436.700388
Enthalpy at 298.15 K (Hartree): -436.699444
Free energy at 298.15 K (Hartree): -436.743424
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1514.7433475911
Atomization energy at 298.15 K (kcal/mol): -1521.836081818
Atomization enthalpy at 298.15 K (kcal/mol): -1529.5400098111
Atomization free energy at 298.15 K (kcal/mol): -1420.0064313341