Molecule SMILES: COC(CC#CC)C#N
Rotational constants A, B, C (GHz): 3.12931, 0.77554, 0.64567
Dipole moment mu (Debye): 3.7389
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1725.7003
Zero-point vibrational energy (Hartree): 0.144276
Internal energy at 0 K (Hartree): -401.925996
Internal energy at 298.15 K (Hartree): -401.915103
Enthalpy at 298.15 K (Hartree): -401.914159
Free energy at 298.15 K (Hartree): -401.964853
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -1786.9542417551
Atomization energy at 298.15 K (kcal/mol): -1796.117128173
Atomization enthalpy at 298.15 K (kcal/mol): -1806.193040186
Atomization free energy at 298.15 K (kcal/mol): -1668.459834758