Molecule SMILES: C#CC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.85853, 1.61897, 1.44252
Dipole moment mu (Debye): 0.7836
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 991.8536
Zero-point vibrational energy (Hartree): 0.161145
Internal energy at 0 K (Hartree): -348.70428
Internal energy at 298.15 K (Hartree): -348.696968
Enthalpy at 298.15 K (Hartree): -348.696024
Free energy at 298.15 K (Hartree): -348.735738
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1933.105480418
Atomization energy at 298.15 K (kcal/mol): -1945.4052843271
Atomization enthalpy at 298.15 K (kcal/mol): -1956.074192345
Atomization free energy at 298.15 K (kcal/mol): -1803.8467840351