Molecule SMILES: CC12CC3C1C3(O)CC2
Rotational constants A, B, C (GHz): 3.03917, 1.49852, 1.31085
Dipole moment mu (Debye): 1.1634
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1068.4299
Zero-point vibrational energy (Hartree): 0.183308
Internal energy at 0 K (Hartree): -387.075829
Internal energy at 298.15 K (Hartree): -387.067759
Enthalpy at 298.15 K (Hartree): -387.066815
Free energy at 298.15 K (Hartree): -387.107557
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -2029.2373491821
Atomization energy at 298.15 K (kcal/mol): -2042.8379792481
Atomization enthalpy at 298.15 K (kcal/mol): -2054.692879276
Atomization free energy at 298.15 K (kcal/mol): -1886.5210947851