Molecule SMILES: OC(CC(=O)C#N)C#C
Rotational constants A, B, C (GHz): 3.26445, 0.93837, 0.83179
Dipole moment mu (Debye): 4.4047
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1341.3272
Zero-point vibrational energy (Hartree): 0.097331
Internal energy at 0 K (Hartree): -436.657452
Internal energy at 298.15 K (Hartree): -436.647859
Enthalpy at 298.15 K (Hartree): -436.646915
Free energy at 298.15 K (Hartree): -436.693154
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1482.4498519241
Atomization energy at 298.15 K (kcal/mol): -1488.873661557
Atomization enthalpy at 298.15 K (kcal/mol): -1496.57758955
Atomization free energy at 298.15 K (kcal/mol): -1388.461553904