Molecule SMILES: OC(C#N)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.01024, 1.36504, 1.0239
Dipole moment mu (Debye): 3.4245
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1176.8776
Zero-point vibrational energy (Hartree): 0.097321
Internal energy at 0 K (Hartree): -436.666838
Internal energy at 298.15 K (Hartree): -436.657472
Enthalpy at 298.15 K (Hartree): -436.656528
Free energy at 298.15 K (Hartree): -436.702195
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1488.339651398
Atomization energy at 298.15 K (kcal/mol): -1494.905905574
Atomization enthalpy at 298.15 K (kcal/mol): -1502.609833567
Atomization free energy at 298.15 K (kcal/mol): -1394.134862773