Molecule SMILES: OC1C2CC(O)C12C#C
Rotational constants A, B, C (GHz): 2.3672, 1.43031, 1.28158
Dipole moment mu (Debye): 3.1951
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1075.832
Zero-point vibrational energy (Hartree): 0.134647
Internal energy at 0 K (Hartree): -421.758627
Internal energy at 298.15 K (Hartree): -421.750108
Enthalpy at 298.15 K (Hartree): -421.749164
Free energy at 298.15 K (Hartree): -421.791262
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -1694.199626429
Atomization energy at 298.15 K (kcal/mol): -1703.9636664691
Atomization enthalpy at 298.15 K (kcal/mol): -1713.446582477
Atomization free energy at 298.15 K (kcal/mol): -1578.538422567