Molecule SMILES: O=CC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.11218, 1.42813, 1.02245
Dipole moment mu (Debye): 4.9938
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1065.1787
Zero-point vibrational energy (Hartree): 0.092473
Internal energy at 0 K (Hartree): -361.444055
Internal energy at 298.15 K (Hartree): -361.435537
Enthalpy at 298.15 K (Hartree): -361.434592
Free energy at 298.15 K (Hartree): -361.478065
Heat capacity at 298.15 K (cal/mol K): 28.84
Atomization energy at 0 K (kcal/mol): -1389.065217562
Atomization energy at 298.15 K (kcal/mol): -1395.2750466261
Atomization enthalpy at 298.15 K (kcal/mol): -1402.385978614
Atomization free energy at 298.15 K (kcal/mol): -1303.3983163911