Molecule SMILES: CC(C)CC1CC1C#C
Rotational constants A, B, C (GHz): 2.7911, 0.88012, 0.75005
Dipole moment mu (Debye): 0.901
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1619.9596
Zero-point vibrational energy (Hartree): 0.203285
Internal energy at 0 K (Hartree): -351.120582
Internal energy at 298.15 K (Hartree): -351.11006
Enthalpy at 298.15 K (Hartree): -351.109116
Free energy at 298.15 K (Hartree): -351.156434
Heat capacity at 298.15 K (cal/mol K): 39.462
Atomization energy at 0 K (kcal/mol): -2193.6534923081
Atomization energy at 298.15 K (kcal/mol): -2207.4932033031
Atomization enthalpy at 298.15 K (kcal/mol): -2220.534095341
Atomization free energy at 298.15 K (kcal/mol): -2040.410146927