Molecule SMILES: CC1(CC(CO)C1)C#C
Rotational constants A, B, C (GHz): 3.08225, 0.92645, 0.83842
Dipole moment mu (Debye): 1.8418
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1464.3859
Zero-point vibrational energy (Hartree): 0.180002
Internal energy at 0 K (Hartree): -387.045069
Internal energy at 298.15 K (Hartree): -387.034958
Enthalpy at 298.15 K (Hartree): -387.034014
Free energy at 298.15 K (Hartree): -387.080162
Heat capacity at 298.15 K (cal/mol K): 37.824
Atomization energy at 0 K (kcal/mol): -2009.9351723421
Atomization energy at 298.15 K (kcal/mol): -2022.2550565391
Atomization enthalpy at 298.15 K (kcal/mol): -2034.109956567
Atomization free energy at 298.15 K (kcal/mol): -1869.33048573