Molecule SMILES: O=CC(NCC#N)C#C
Rotational constants A, B, C (GHz): 2.81369, 0.9081, 0.73221
Dipole moment mu (Debye): 4.9506
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1469.8529
Zero-point vibrational energy (Hartree): 0.109632
Internal energy at 0 K (Hartree): -416.768074
Internal energy at 298.15 K (Hartree): -416.758452
Enthalpy at 298.15 K (Hartree): -416.757508
Free energy at 298.15 K (Hartree): -416.803735
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1539.5952140271
Atomization energy at 298.15 K (kcal/mol): -1546.889378643
Atomization enthalpy at 298.15 K (kcal/mol): -1555.186302641
Atomization free energy at 298.15 K (kcal/mol): -1438.843624005