Molecule SMILES: CC1(CC(O)C1O)C#C
Rotational constants A, B, C (GHz): 2.75305, 1.2302, 1.14097
Dipole moment mu (Debye): 2.9273
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1166.6399
Zero-point vibrational energy (Hartree): 0.156402
Internal energy at 0 K (Hartree): -422.979351
Internal energy at 298.15 K (Hartree): -422.969599
Enthalpy at 298.15 K (Hartree): -422.968655
Free energy at 298.15 K (Hartree): -423.013219
Heat capacity at 298.15 K (cal/mol K): 37.113
Atomization energy at 0 K (kcal/mol): -1832.3633030311
Atomization energy at 298.15 K (kcal/mol): -1843.1307299621
Atomization enthalpy at 298.15 K (kcal/mol): -1853.7996379801
Atomization free energy at 298.15 K (kcal/mol): -1704.104855994