Molecule SMILES: CC1(C)CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.11988, 1.42255, 1.00436
Dipole moment mu (Debye): 1.6353
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1268.6064
Zero-point vibrational energy (Hartree): 0.17922
Internal energy at 0 K (Hartree): -387.047119
Internal energy at 298.15 K (Hartree): -387.036639
Enthalpy at 298.15 K (Hartree): -387.035695
Free energy at 298.15 K (Hartree): -387.081918
Heat capacity at 298.15 K (cal/mol K): 39.414
Atomization energy at 0 K (kcal/mol): -2011.2215657921
Atomization energy at 298.15 K (kcal/mol): -2023.3098991681
Atomization enthalpy at 298.15 K (kcal/mol): -2035.164799196
Atomization free energy at 298.15 K (kcal/mol): -1870.432391534