Molecule SMILES: CC12CCC1C(C2)C#C
Rotational constants A, B, C (GHz): 2.99675, 1.19578, 1.02817
Dipole moment mu (Debye): 0.9338
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1257.1986
Zero-point vibrational energy (Hartree): 0.181612
Internal energy at 0 K (Hartree): -349.903416
Internal energy at 298.15 K (Hartree): -349.89448
Enthalpy at 298.15 K (Hartree): -349.893536
Free energy at 298.15 K (Hartree): -349.937045
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -2057.722492728
Atomization energy at 298.15 K (kcal/mol): -2070.7803275091
Atomization enthalpy at 298.15 K (kcal/mol): -2082.635227537
Atomization free energy at 298.15 K (kcal/mol): -1916.4551566121