Molecule SMILES: CC1CC2CC(C)OC12
Rotational constants A, B, C (GHz): 2.78227, 1.32749, 1.09074
Dipole moment mu (Debye): 1.2577
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1241.3316
Zero-point vibrational energy (Hartree): 0.206723
Internal energy at 0 K (Hartree): -388.300861
Internal energy at 298.15 K (Hartree): -388.291978
Enthalpy at 298.15 K (Hartree): -388.291034
Free energy at 298.15 K (Hartree): -388.334597
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -2170.1043345561
Atomization energy at 298.15 K (kcal/mol): -2184.9719052931
Atomization enthalpy at 298.15 K (kcal/mol): -2198.012797331
Atomization free energy at 298.15 K (kcal/mol): -2015.277156459