Molecule SMILES: CC1C2CC1C2(O)CO
Rotational constants A, B, C (GHz): 3.63028, 1.1327, 1.01473
Dipole moment mu (Debye): 2.1663
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1256.5487
Zero-point vibrational energy (Hartree): 0.182337
Internal energy at 0 K (Hartree): -424.164948
Internal energy at 298.15 K (Hartree): -424.156034
Enthalpy at 298.15 K (Hartree): -424.15509
Free energy at 298.15 K (Hartree): -424.198025
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -1948.4844709901
Atomization energy at 298.15 K (kcal/mol): -1961.5548559511
Atomization enthalpy at 298.15 K (kcal/mol): -1973.409755979
Atomization free energy at 298.15 K (kcal/mol): -1806.358702562