Molecule SMILES: CC12CC1C(CC#C)O2
Rotational constants A, B, C (GHz): 4.66678, 0.91211, 0.86209
Dipole moment mu (Debye): 1.4724
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1393.1091
Zero-point vibrational energy (Hartree): 0.156958
Internal energy at 0 K (Hartree): -385.821849
Internal energy at 298.15 K (Hartree): -385.81284
Enthalpy at 298.15 K (Hartree): -385.811896
Free energy at 298.15 K (Hartree): -385.855669
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -1870.2052332761
Atomization energy at 298.15 K (kcal/mol): -1881.4395269031
Atomization enthalpy at 298.15 K (kcal/mol): -1892.108434921
Atomization free energy at 298.15 K (kcal/mol): -1742.1726894791