Molecule SMILES: CC(CC#N)(C=O)C#C
Rotational constants A, B, C (GHz): 2.55067, 1.21225, 1.05806
Dipole moment mu (Debye): 5.0449
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1180.9301
Zero-point vibrational energy (Hartree): 0.120342
Internal energy at 0 K (Hartree): -400.737593
Internal energy at 298.15 K (Hartree): -400.727756
Enthalpy at 298.15 K (Hartree): -400.726811
Free energy at 298.15 K (Hartree): -400.772459
Heat capacity at 298.15 K (cal/mol K): 34.745
Atomization energy at 0 K (kcal/mol): -1669.072283542
Atomization energy at 298.15 K (kcal/mol): -1677.1207139761
Atomization enthalpy at 298.15 K (kcal/mol): -1686.01000647
Atomization free energy at 298.15 K (kcal/mol): -1561.4444498981