Molecule SMILES: CC(CC#C)C(O)C#N
Rotational constants A, B, C (GHz): 3.54778, 0.8389, 0.77339
Dipole moment mu (Debye): 2.7359
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1477.6048
Zero-point vibrational energy (Hartree): 0.144613
Internal energy at 0 K (Hartree): -401.926107
Internal energy at 298.15 K (Hartree): -401.915865
Enthalpy at 298.15 K (Hartree): -401.914921
Free energy at 298.15 K (Hartree): -401.96152
Heat capacity at 298.15 K (cal/mol K): 36.752
Atomization energy at 0 K (kcal/mol): -1787.0238952541
Atomization energy at 298.15 K (kcal/mol): -1796.5952900311
Atomization enthalpy at 298.15 K (kcal/mol): -1806.671202044
Atomization free energy at 298.15 K (kcal/mol): -1666.3683472611