Molecule SMILES: CC#CC12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 5.78174, 0.74484, 0.74484
Dipole moment mu (Debye): 0.0092
Isotropic polarizability alpha (Bohr^3): 95.88
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1655.7843
Zero-point vibrational energy (Hartree): 0.181526
Internal energy at 0 K (Hartree): -349.897382
Internal energy at 298.15 K (Hartree): -349.88788
Enthalpy at 298.15 K (Hartree): -349.886936
Free energy at 298.15 K (Hartree): -349.933111
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2053.936103422
Atomization energy at 298.15 K (kcal/mol): -2066.6387681091
Atomization enthalpy at 298.15 K (kcal/mol): -2078.493668137
Atomization free energy at 298.15 K (kcal/mol): -1913.9865362061