Molecule SMILES: CC(C)C1(O)CC1C#C
Rotational constants A, B, C (GHz): 2.22684, 1.29571, 1.05873
Dipole moment mu (Debye): 1.7149
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1262.13
Zero-point vibrational energy (Hartree): 0.178863
Internal energy at 0 K (Hartree): -387.050547
Internal energy at 298.15 K (Hartree): -387.040172
Enthalpy at 298.15 K (Hartree): -387.039227
Free energy at 298.15 K (Hartree): -387.085167
Heat capacity at 298.15 K (cal/mol K): 39.427
Atomization energy at 0 K (kcal/mol): -2013.372666644
Atomization energy at 298.15 K (kcal/mol): -2025.526888465
Atomization enthalpy at 298.15 K (kcal/mol): -2037.381160984
Atomization free energy at 298.15 K (kcal/mol): -1872.4711682751