Molecule SMILES: CC12CCC1(O)CCC2
Rotational constants A, B, C (GHz): 1.95425, 1.79966, 1.53062
Dipole moment mu (Debye): 1.2594
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1071.2269
Zero-point vibrational energy (Hartree): 0.206349
Internal energy at 0 K (Hartree): -388.306499
Internal energy at 298.15 K (Hartree): -388.29759
Enthalpy at 298.15 K (Hartree): -388.296645
Free energy at 298.15 K (Hartree): -388.339316
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -2173.642230298
Atomization energy at 298.15 K (kcal/mol): -2188.4934858011
Atomization enthalpy at 298.15 K (kcal/mol): -2201.53375033
Atomization free energy at 298.15 K (kcal/mol): -2018.2383714301