Molecule SMILES: CC1(O)C2CC11CCC21
Rotational constants A, B, C (GHz): 2.54632, 1.80057, 1.47993
Dipole moment mu (Debye): 1.2652
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1007.449
Zero-point vibrational energy (Hartree): 0.182133
Internal energy at 0 K (Hartree): -386.968582
Internal energy at 298.15 K (Hartree): -386.96041
Enthalpy at 298.15 K (Hartree): -386.959466
Free energy at 298.15 K (Hartree): -387.000446
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1961.9388914591
Atomization energy at 298.15 K (kcal/mol): -1975.4755156071
Atomization enthalpy at 298.15 K (kcal/mol): -1987.330415635
Atomization free energy at 298.15 K (kcal/mol): -1819.307978286