Molecule SMILES: O=CC1COCC2CC12
Rotational constants A, B, C (GHz): 2.77185, 1.41742, 1.09001
Dipole moment mu (Debye): 2.7416
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1129.6489
Zero-point vibrational energy (Hartree): 0.160332
Internal energy at 0 K (Hartree): -423.021363
Internal energy at 298.15 K (Hartree): -423.013349
Enthalpy at 298.15 K (Hartree): -423.012405
Free energy at 298.15 K (Hartree): -423.054373
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1858.7262111391
Atomization energy at 298.15 K (kcal/mol): -1870.5842487121
Atomization enthalpy at 298.15 K (kcal/mol): -1881.25315673
Atomization free energy at 298.15 K (kcal/mol): -1729.92936138