Molecule SMILES: CC(C)OC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.41872, 1.04584, 0.95919
Dipole moment mu (Debye): 1.0216
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1371.5989
Zero-point vibrational energy (Hartree): 0.204964
Internal energy at 0 K (Hartree): -388.24708
Internal energy at 298.15 K (Hartree): -388.237828
Enthalpy at 298.15 K (Hartree): -388.236884
Free energy at 298.15 K (Hartree): -388.28174
Heat capacity at 298.15 K (cal/mol K): 35.766
Atomization energy at 0 K (kcal/mol): -2136.356273027
Atomization energy at 298.15 K (kcal/mol): -2150.992292943
Atomization enthalpy at 298.15 K (kcal/mol): -2164.033184981
Atomization free energy at 298.15 K (kcal/mol): -1982.108913246