Molecule SMILES: C#CC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.70563, 1.27818, 1.18661
Dipole moment mu (Debye): 0.7569
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1105.7058
Zero-point vibrational energy (Hartree): 0.160889
Internal energy at 0 K (Hartree): -348.718293
Internal energy at 298.15 K (Hartree): -348.710784
Enthalpy at 298.15 K (Hartree): -348.70984
Free energy at 298.15 K (Hartree): -348.749846
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1941.8987640351
Atomization energy at 298.15 K (kcal/mol): -1954.0749486711
Atomization enthalpy at 298.15 K (kcal/mol): -1964.743856689
Atomization free energy at 298.15 K (kcal/mol): -1812.6996810071