Molecule SMILES: CC12CC(CO1)C2C#C
Rotational constants A, B, C (GHz): 2.46305, 1.63717, 1.36331
Dipole moment mu (Debye): 1.4993
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1040.8911
Zero-point vibrational energy (Hartree): 0.158861
Internal energy at 0 K (Hartree): -385.84404
Internal energy at 298.15 K (Hartree): -385.835884
Enthalpy at 298.15 K (Hartree): -385.834939
Free energy at 298.15 K (Hartree): -385.876255
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1884.1302854951
Atomization energy at 298.15 K (kcal/mol): -1895.8998442991
Atomization enthalpy at 298.15 K (kcal/mol): -1906.568124808
Atomization free energy at 298.15 K (kcal/mol): -1755.0905897531