Molecule SMILES: CC1CC2OCC2(C)C1
Rotational constants A, B, C (GHz): 2.6299, 1.34978, 1.11936
Dipole moment mu (Debye): 1.8739
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1226.1648
Zero-point vibrational energy (Hartree): 0.206387
Internal energy at 0 K (Hartree): -388.297867
Internal energy at 298.15 K (Hartree): -388.288914
Enthalpy at 298.15 K (Hartree): -388.287969
Free energy at 298.15 K (Hartree): -388.331374
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -2168.22557261
Atomization energy at 298.15 K (kcal/mol): -2183.049217717
Atomization enthalpy at 298.15 K (kcal/mol): -2196.089482246
Atomization free energy at 298.15 K (kcal/mol): -2013.254694952