Molecule SMILES: CC1(C)CC(C)(O1)C#C
Rotational constants A, B, C (GHz): 2.65853, 1.32676, 1.0432
Dipole moment mu (Debye): 1.598
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1242.5086
Zero-point vibrational energy (Hartree): 0.178335
Internal energy at 0 K (Hartree): -387.059134
Internal energy at 298.15 K (Hartree): -387.048982
Enthalpy at 298.15 K (Hartree): -387.048037
Free energy at 298.15 K (Hartree): -387.093593
Heat capacity at 298.15 K (cal/mol K): 38.751
Atomization energy at 0 K (kcal/mol): -2018.761086427
Atomization energy at 298.15 K (kcal/mol): -2031.0552427551
Atomization enthalpy at 298.15 K (kcal/mol): -2042.909515274
Atomization free energy at 298.15 K (kcal/mol): -1877.7585591091