Molecule SMILES: CC12CC(C1)(CO2)C#C
Rotational constants A, B, C (GHz): 4.01386, 1.19804, 1.08893
Dipole moment mu (Debye): 1.1224
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1162.7515
Zero-point vibrational energy (Hartree): 0.158574
Internal energy at 0 K (Hartree): -385.846173
Internal energy at 298.15 K (Hartree): -385.837952
Enthalpy at 298.15 K (Hartree): -385.837008
Free energy at 298.15 K (Hartree): -385.878361
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1885.4687621921
Atomization energy at 298.15 K (kcal/mol): -1897.1975329111
Atomization enthalpy at 298.15 K (kcal/mol): -1907.866440929
Atomization free energy at 298.15 K (kcal/mol): -1756.4121237071