Molecule SMILES: CC(=O)C12CC1CCC2
Rotational constants A, B, C (GHz): 2.99476, 1.32077, 1.07396
Dipole moment mu (Debye): 2.8856
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1198.669
Zero-point vibrational energy (Hartree): 0.18333
Internal energy at 0 K (Hartree): -387.124623
Internal energy at 298.15 K (Hartree): -387.116005
Enthalpy at 298.15 K (Hartree): -387.115061
Free energy at 298.15 K (Hartree): -387.158046
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -2059.856023328
Atomization energy at 298.15 K (kcal/mol): -2073.112778462
Atomization enthalpy at 298.15 K (kcal/mol): -2084.96767849
Atomization free energy at 298.15 K (kcal/mol): -1918.203396686