Molecule SMILES: CC12CC(O)(C1)C2C#C
Rotational constants A, B, C (GHz): 1.99295, 1.79724, 1.13207
Dipole moment mu (Debye): 1.8638
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1130.9776
Zero-point vibrational energy (Hartree): 0.157146
Internal energy at 0 K (Hartree): -385.815852
Internal energy at 298.15 K (Hartree): -385.806891
Enthalpy at 298.15 K (Hartree): -385.805947
Free energy at 298.15 K (Hartree): -385.848841
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1866.4420618031
Atomization energy at 298.15 K (kcal/mol): -1877.7064758621
Atomization enthalpy at 298.15 K (kcal/mol): -1888.37538388
Atomization free energy at 298.15 K (kcal/mol): -1737.888058027