Molecule SMILES: C#CC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.28555, 1.52, 1.3105
Dipole moment mu (Debye): 0.9526
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1026.8561
Zero-point vibrational energy (Hartree): 0.161048
Internal energy at 0 K (Hartree): -348.68449
Internal energy at 298.15 K (Hartree): -348.677315
Enthalpy at 298.15 K (Hartree): -348.676371
Free energy at 298.15 K (Hartree): -348.715677
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1920.687077308
Atomization energy at 298.15 K (kcal/mol): -1933.0728499501
Atomization enthalpy at 298.15 K (kcal/mol): -1943.741757968
Atomization free energy at 298.15 K (kcal/mol): -1791.2583259861