Molecule SMILES: C#CC1C2CC1C2(C)C
Rotational constants A, B, C (GHz): 3.87912, 1.13103, 0.98763
Dipole moment mu (Debye): 0.8846
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1269.1895
Zero-point vibrational energy (Hartree): 0.181228
Internal energy at 0 K (Hartree): -349.868663
Internal energy at 298.15 K (Hartree): -349.859611
Enthalpy at 298.15 K (Hartree): -349.858667
Free energy at 298.15 K (Hartree): -349.901895
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2035.9146724511
Atomization energy at 298.15 K (kcal/mol): -2048.899716188
Atomization enthalpy at 298.15 K (kcal/mol): -2060.754616216
Atomization free energy at 298.15 K (kcal/mol): -1894.3982152621