Molecule SMILES: CC1CC(C)(C1)C#C
Rotational constants A, B, C (GHz): 3.43569, 1.43747, 1.22509
Dipole moment mu (Debye): 0.6528
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1089.6158
Zero-point vibrational energy (Hartree): 0.175097
Internal energy at 0 K (Hartree): -311.836593
Internal energy at 298.15 K (Hartree): -311.827666
Enthalpy at 298.15 K (Hartree): -311.826722
Free energy at 298.15 K (Hartree): -311.869522
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1919.638509769
Atomization energy at 298.15 K (kcal/mol): -1931.8128118781
Atomization enthalpy at 298.15 K (kcal/mol): -1943.07534341
Atomization free energy at 298.15 K (kcal/mol): -1787.0590357581