Molecule SMILES: CC1C2CC2C1(O)C=O
Rotational constants A, B, C (GHz): 2.6032, 1.41138, 1.22925
Dipole moment mu (Debye): 2.4382
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1103.5103
Zero-point vibrational energy (Hartree): 0.157787
Internal energy at 0 K (Hartree): -423.011223
Internal energy at 298.15 K (Hartree): -423.002472
Enthalpy at 298.15 K (Hartree): -423.001528
Free energy at 298.15 K (Hartree): -423.044435
Heat capacity at 298.15 K (cal/mol K): 33.446
Atomization energy at 0 K (kcal/mol): -1852.363269879
Atomization energy at 298.15 K (kcal/mol): -1863.7588333191
Atomization enthalpy at 298.15 K (kcal/mol): -1874.427741337
Atomization free energy at 298.15 K (kcal/mol): -1723.6931769381