Molecule SMILES: C#CC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.68507, 1.37526, 1.22311
Dipole moment mu (Debye): 0.8972
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1063.9738
Zero-point vibrational energy (Hartree): 0.161149
Internal energy at 0 K (Hartree): -348.702639
Internal energy at 298.15 K (Hartree): -348.695339
Enthalpy at 298.15 K (Hartree): -348.694395
Free energy at 298.15 K (Hartree): -348.734162
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1932.075738149
Atomization energy at 298.15 K (kcal/mol): -1944.3830721661
Atomization enthalpy at 298.15 K (kcal/mol): -1955.051980184
Atomization free energy at 298.15 K (kcal/mol): -1802.8578298511