Molecule SMILES: CC12CCC3(O)C1CC23
Rotational constants A, B, C (GHz): 2.78483, 1.80387, 1.29008
Dipole moment mu (Debye): 1.4097
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1036.2259
Zero-point vibrational energy (Hartree): 0.183557
Internal energy at 0 K (Hartree): -387.063373
Internal energy at 298.15 K (Hartree): -387.055462
Enthalpy at 298.15 K (Hartree): -387.054518
Free energy at 298.15 K (Hartree): -387.09495
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -2021.4210970781
Atomization energy at 298.15 K (kcal/mol): -2035.121501075
Atomization enthalpy at 298.15 K (kcal/mol): -2046.976401103
Atomization free energy at 298.15 K (kcal/mol): -1878.610088822