Molecule SMILES: CCC1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.27059, 1.35014, 1.03388
Dipole moment mu (Debye): 0.7473
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1262.6604
Zero-point vibrational energy (Hartree): 0.181932
Internal energy at 0 K (Hartree): -349.893645
Internal energy at 298.15 K (Hartree): -349.884541
Enthalpy at 298.15 K (Hartree): -349.883597
Free energy at 298.15 K (Hartree): -349.92746
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -2051.591102289
Atomization energy at 298.15 K (kcal/mol): -2064.5435155581
Atomization enthalpy at 298.15 K (kcal/mol): -2076.398415586
Atomization free energy at 298.15 K (kcal/mol): -1910.4404828471