Molecule SMILES: CCC12CC(C1)C2C#C
Rotational constants A, B, C (GHz): 2.55738, 1.29897, 1.03172
Dipole moment mu (Debye): 0.7014
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1256.5814
Zero-point vibrational energy (Hartree): 0.181822
Internal energy at 0 K (Hartree): -349.881253
Internal energy at 298.15 K (Hartree): -349.87232
Enthalpy at 298.15 K (Hartree): -349.871376
Free energy at 298.15 K (Hartree): -349.914847
Heat capacity at 298.15 K (cal/mol K): 34.832
Atomization energy at 0 K (kcal/mol): -2043.8150107611
Atomization energy at 298.15 K (kcal/mol): -2056.8747280691
Atomization enthalpy at 298.15 K (kcal/mol): -2068.729628097
Atomization free energy at 298.15 K (kcal/mol): -1902.5257118301