Molecule SMILES: CC1(CC(O)CO1)C#C
Rotational constants A, B, C (GHz): 3.05674, 1.23042, 1.13568
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1158.735
Zero-point vibrational energy (Hartree): 0.15715
Internal energy at 0 K (Hartree): -422.995268
Internal energy at 298.15 K (Hartree): -422.985986
Enthalpy at 298.15 K (Hartree): -422.985042
Free energy at 298.15 K (Hartree): -423.029213
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -1842.3513637841
Atomization energy at 298.15 K (kcal/mol): -1853.4137199451
Atomization enthalpy at 298.15 K (kcal/mol): -1864.0826279631
Atomization free energy at 298.15 K (kcal/mol): -1714.1412349401