Molecule SMILES: CC1(O)CC11C2CC1C2
Rotational constants A, B, C (GHz): 3.046, 1.29858, 1.2952
Dipole moment mu (Debye): 1.1998
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1125.5275
Zero-point vibrational energy (Hartree): 0.181802
Internal energy at 0 K (Hartree): -387.018499
Internal energy at 298.15 K (Hartree): -387.009992
Enthalpy at 298.15 K (Hartree): -387.009048
Free energy at 298.15 K (Hartree): -387.051051
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -1993.2622582121
Atomization energy at 298.15 K (kcal/mol): -2006.588666845
Atomization enthalpy at 298.15 K (kcal/mol): -2018.443566873
Atomization free energy at 298.15 K (kcal/mol): -1851.063071231