Molecule SMILES: CC(C1CC1)(C2CC2)O
Rotational constants A, B, C (GHz): 2.87958, 1.12001, 1.06082
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1300.4534
Zero-point vibrational energy (Hartree): 0.204057
Internal energy at 0 K (Hartree): -388.264142
Internal energy at 298.15 K (Hartree): -388.254041
Enthalpy at 298.15 K (Hartree): -388.253097
Free energy at 298.15 K (Hartree): -388.299228
Heat capacity at 298.15 K (cal/mol K): 38.421
Atomization energy at 0 K (kcal/mol): -2147.062831585
Atomization energy at 298.15 K (kcal/mol): -2161.16609636
Atomization enthalpy at 298.15 K (kcal/mol): -2174.206988398
Atomization free energy at 298.15 K (kcal/mol): -1993.082790638