Molecule SMILES: CC1(C)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.84912, 1.78501, 1.36141
Dipole moment mu (Debye): 0.8193
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1009.4639
Zero-point vibrational energy (Hartree): 0.173766
Internal energy at 0 K (Hartree): -311.836502
Internal energy at 298.15 K (Hartree): -311.826969
Enthalpy at 298.15 K (Hartree): -311.826025
Free energy at 298.15 K (Hartree): -311.869636
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -1919.58140645
Atomization energy at 298.15 K (kcal/mol): -1931.3754381051
Atomization enthalpy at 298.15 K (kcal/mol): -1942.637969637
Atomization free energy at 298.15 K (kcal/mol): -1787.1305717841