Molecule SMILES: OC(C#C)C#CC1CC1
Rotational constants A, B, C (GHz): 3.94411, 0.67591, 0.60957
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1813.6068
Zero-point vibrational energy (Hartree): 0.133448
Internal energy at 0 K (Hartree): -384.599571
Internal energy at 298.15 K (Hartree): -384.589865
Enthalpy at 298.15 K (Hartree): -384.58892
Free energy at 298.15 K (Hartree): -384.635289
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1731.0664076881
Atomization energy at 298.15 K (kcal/mol): -1740.0862220541
Atomization enthalpy at 298.15 K (kcal/mol): -1749.568510553
Atomization free energy at 298.15 K (kcal/mol): -1617.595837745