Molecule SMILES: CC1(C)CC2(C)COC12
Rotational constants A, B, C (GHz): 2.42945, 1.55131, 1.19888
Dipole moment mu (Debye): 1.7232
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1169.1512
Zero-point vibrational energy (Hartree): 0.204352
Internal energy at 0 K (Hartree): -388.27268
Internal energy at 298.15 K (Hartree): -388.263242
Enthalpy at 298.15 K (Hartree): -388.262298
Free energy at 298.15 K (Hartree): -388.30616
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -2152.420503427
Atomization energy at 298.15 K (kcal/mol): -2166.9398066691
Atomization enthalpy at 298.15 K (kcal/mol): -2179.980698707
Atomization free energy at 298.15 K (kcal/mol): -1997.432683026