Molecule SMILES: C#CC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 6.02011, 1.72001, 1.65451
Dipole moment mu (Debye): 0.9199
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 793.1604
Zero-point vibrational energy (Hartree): 0.106316
Internal energy at 0 K (Hartree): -308.12103
Internal energy at 298.15 K (Hartree): -308.114868
Enthalpy at 298.15 K (Hartree): -308.113923
Free energy at 298.15 K (Hartree): -308.150967
Heat capacity at 298.15 K (cal/mol K): 25.112
Atomization energy at 0 K (kcal/mol): -1471.644146944
Atomization energy at 298.15 K (kcal/mol): -1480.2221949741
Atomization enthalpy at 298.15 K (kcal/mol): -1487.926122967
Atomization free energy at 298.15 K (kcal/mol): -1377.300051321