Molecule SMILES: CC(C)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.30279, 1.86912, 1.48633
Dipole moment mu (Debye): 0.6781
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1004.9679
Zero-point vibrational energy (Hartree): 0.174743
Internal energy at 0 K (Hartree): -311.833819
Internal energy at 298.15 K (Hartree): -311.824636
Enthalpy at 298.15 K (Hartree): -311.823692
Free energy at 298.15 K (Hartree): -311.866902
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1917.897799803
Atomization energy at 298.15 K (kcal/mol): -1929.9114596081
Atomization enthalpy at 298.15 K (kcal/mol): -1941.17399114
Atomization free energy at 298.15 K (kcal/mol): -1785.414962178