Molecule SMILES: CC(O)C(CC#C)C#N
Rotational constants A, B, C (GHz): 2.66764, 1.03327, 0.88519
Dipole moment mu (Debye): 3.0678
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1366.784
Zero-point vibrational energy (Hartree): 0.144613
Internal energy at 0 K (Hartree): -401.932001
Internal energy at 298.15 K (Hartree): -401.921787
Enthalpy at 298.15 K (Hartree): -401.920842
Free energy at 298.15 K (Hartree): -401.967458
Heat capacity at 298.15 K (cal/mol K): 36.645
Atomization energy at 0 K (kcal/mol): -1790.7224333001
Atomization energy at 298.15 K (kcal/mol): -1800.311398329
Atomization enthalpy at 298.15 K (kcal/mol): -1810.386682833
Atomization free energy at 298.15 K (kcal/mol): -1670.0944957031