Molecule SMILES: COC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.26009, 1.36195, 1.0058
Dipole moment mu (Debye): 2.9014
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1119.3498
Zero-point vibrational energy (Hartree): 0.115959
Internal energy at 0 K (Hartree): -362.625466
Internal energy at 298.15 K (Hartree): -362.616459
Enthalpy at 298.15 K (Hartree): -362.615515
Free energy at 298.15 K (Hartree): -362.659519
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1502.5596328471
Atomization energy at 298.15 K (kcal/mol): -1510.239715498
Atomization enthalpy at 298.15 K (kcal/mol): -1518.537267005
Atomization free energy at 298.15 K (kcal/mol): -1403.548752791