Molecule SMILES: O=CC(CCC#N)C#C
Rotational constants A, B, C (GHz): 2.56365, 0.88075, 0.68415
Dipole moment mu (Debye): 3.9804
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1552.5791
Zero-point vibrational energy (Hartree): 0.121032
Internal energy at 0 K (Hartree): -400.736332
Internal energy at 298.15 K (Hartree): -400.726469
Enthalpy at 298.15 K (Hartree): -400.725525
Free energy at 298.15 K (Hartree): -400.772524
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1668.2809946931
Atomization energy at 298.15 K (kcal/mol): -1676.3131098931
Atomization enthalpy at 298.15 K (kcal/mol): -1685.203029896
Atomization free energy at 298.15 K (kcal/mol): -1561.4852379831