Molecule SMILES: OC(CCC#C)CC#N
Rotational constants A, B, C (GHz): 6.43443, 0.58828, 0.55852
Dipole moment mu (Debye): 4.1849
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1888.7296
Zero-point vibrational energy (Hartree): 0.144779
Internal energy at 0 K (Hartree): -401.92976
Internal energy at 298.15 K (Hartree): -401.919506
Enthalpy at 298.15 K (Hartree): -401.918562
Free energy at 298.15 K (Hartree): -401.965868
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -1789.3161856311
Atomization energy at 298.15 K (kcal/mol): -1798.8800503001
Atomization enthalpy at 298.15 K (kcal/mol): -1808.955962313
Atomization free energy at 298.15 K (kcal/mol): -1669.0967563931