Molecule SMILES: COC(CCC#C)C#N
Rotational constants A, B, C (GHz): 3.05157, 0.79008, 0.64997
Dipole moment mu (Debye): 3.0958
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1675.2776
Zero-point vibrational energy (Hartree): 0.14454
Internal energy at 0 K (Hartree): -401.916494
Internal energy at 298.15 K (Hartree): -401.906172
Enthalpy at 298.15 K (Hartree): -401.905227
Free energy at 298.15 K (Hartree): -401.952661
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1780.9916512371
Atomization energy at 298.15 K (kcal/mol): -1790.5128452941
Atomization enthalpy at 298.15 K (kcal/mol): -1800.588129798
Atomization free energy at 298.15 K (kcal/mol): -1660.80924503