Molecule SMILES: COCC(=O)C#CC#N
Rotational constants A, B, C (GHz): 5.23606, 0.57908, 0.52486
Dipole moment mu (Debye): 4.2363
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1958.1755
Zero-point vibrational energy (Hartree): 0.097932
Internal energy at 0 K (Hartree): -436.659194
Internal energy at 298.15 K (Hartree): -436.649613
Enthalpy at 298.15 K (Hartree): -436.648669
Free energy at 298.15 K (Hartree): -436.69515
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1483.5429726021
Atomization energy at 298.15 K (kcal/mol): -1489.974312343
Atomization enthalpy at 298.15 K (kcal/mol): -1497.678240336
Atomization free energy at 298.15 K (kcal/mol): -1389.7140618681