Molecule SMILES: CC(O)C1CC2CC12O
Rotational constants A, B, C (GHz): 2.53896, 1.32776, 1.03895
Dipole moment mu (Debye): 1.4494
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1231.1407
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -424.193836
Internal energy at 298.15 K (Hartree): -424.184377
Enthalpy at 298.15 K (Hartree): -424.183433
Free energy at 298.15 K (Hartree): -424.227773
Heat capacity at 298.15 K (cal/mol K): 36.451
Atomization energy at 0 K (kcal/mol): -1966.611950982
Atomization energy at 298.15 K (kcal/mol): -1979.3403435381
Atomization enthalpy at 298.15 K (kcal/mol): -1991.195243566
Atomization free energy at 298.15 K (kcal/mol): -1825.025840294