Molecule SMILES: CC12CC(CC1O2)C#C
Rotational constants A, B, C (GHz): 3.86275, 1.08539, 0.9505
Dipole moment mu (Debye): 1.5975
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1270.4334
Zero-point vibrational energy (Hartree): 0.158387
Internal energy at 0 K (Hartree): -385.863938
Internal energy at 298.15 K (Hartree): -385.855353
Enthalpy at 298.15 K (Hartree): -385.854408
Free energy at 298.15 K (Hartree): -385.896848
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1896.6164595771
Atomization energy at 298.15 K (kcal/mol): -1908.1168170201
Atomization enthalpy at 298.15 K (kcal/mol): -1918.785097529
Atomization free energy at 298.15 K (kcal/mol): -1768.0128825901