Molecule SMILES: CC#CC1(C)CC1C
Rotational constants A, B, C (GHz): 2.90575, 1.3108, 1.04013
Dipole moment mu (Debye): 0.1306
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1241.5292
Zero-point vibrational energy (Hartree): 0.174431
Internal energy at 0 K (Hartree): -311.84664
Internal energy at 298.15 K (Hartree): -311.83669
Enthalpy at 298.15 K (Hartree): -311.835746
Free energy at 298.15 K (Hartree): -311.88239
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -1925.943092692
Atomization energy at 298.15 K (kcal/mol): -1937.475453094
Atomization enthalpy at 298.15 K (kcal/mol): -1948.737984626
Atomization free energy at 298.15 K (kcal/mol): -1795.13382157