Molecule SMILES: CC1(O)CCC2CC12
Rotational constants A, B, C (GHz): 3.10622, 1.98104, 1.7132
Dipole moment mu (Debye): 1.2074
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 881.9664
Zero-point vibrational energy (Hartree): 0.17789
Internal energy at 0 K (Hartree): -349.011971
Internal energy at 298.15 K (Hartree): -349.004251
Enthalpy at 298.15 K (Hartree): -349.003307
Free energy at 298.15 K (Hartree): -349.043189
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1893.0139304081
Atomization energy at 298.15 K (kcal/mol): -1905.945008371
Atomization enthalpy at 298.15 K (kcal/mol): -1917.207539903
Atomization free energy at 298.15 K (kcal/mol): -1759.104764826