Molecule SMILES: OC(C#C)C(=O)CC#N
Rotational constants A, B, C (GHz): 2.9832, 1.00414, 0.79677
Dipole moment mu (Debye): 4.0466
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1349.5982
Zero-point vibrational energy (Hartree): 0.097103
Internal energy at 0 K (Hartree): -436.666759
Internal energy at 298.15 K (Hartree): -436.657289
Enthalpy at 298.15 K (Hartree): -436.656345
Free energy at 298.15 K (Hartree): -436.70258
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1488.2900781871
Atomization energy at 298.15 K (kcal/mol): -1494.791071427
Atomization enthalpy at 298.15 K (kcal/mol): -1502.49499942
Atomization free energy at 298.15 K (kcal/mol): -1394.3764537381