Molecule SMILES: CC(COCC#C)C#N
Rotational constants A, B, C (GHz): 5.2438, 0.62678, 0.57833
Dipole moment mu (Debye): 3.5016
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1841.5077
Zero-point vibrational energy (Hartree): 0.144409
Internal energy at 0 K (Hartree): -401.916935
Internal energy at 298.15 K (Hartree): -401.906591
Enthalpy at 298.15 K (Hartree): -401.905647
Free energy at 298.15 K (Hartree): -401.953381
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1781.2683827061
Atomization energy at 298.15 K (kcal/mol): -1790.775771565
Atomization enthalpy at 298.15 K (kcal/mol): -1800.851683578
Atomization free energy at 298.15 K (kcal/mol): -1661.26105151