Molecule SMILES: CC1(C)CC2COC2C1
Rotational constants A, B, C (GHz): 2.94044, 1.33024, 1.31152
Dipole moment mu (Debye): 1.658
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1138.3257
Zero-point vibrational energy (Hartree): 0.206859
Internal energy at 0 K (Hartree): -388.296775
Internal energy at 298.15 K (Hartree): -388.288187
Enthalpy at 298.15 K (Hartree): -388.287243
Free energy at 298.15 K (Hartree): -388.329275
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -2167.5403327821
Atomization energy at 298.15 K (kcal/mol): -2182.5930186741
Atomization enthalpy at 298.15 K (kcal/mol): -2195.633910712
Atomization free energy at 298.15 K (kcal/mol): -2011.9375535611