Molecule SMILES: CC1OCCC2(C)CC12
Rotational constants A, B, C (GHz): 2.56724, 1.47543, 1.10042
Dipole moment mu (Debye): 1.2088
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1211.4616
Zero-point vibrational energy (Hartree): 0.206619
Internal energy at 0 K (Hartree): -388.298114
Internal energy at 298.15 K (Hartree): -388.289209
Enthalpy at 298.15 K (Hartree): -388.288265
Free energy at 298.15 K (Hartree): -388.331078
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -2168.380567333
Atomization energy at 298.15 K (kcal/mol): -2183.2343328721
Atomization enthalpy at 298.15 K (kcal/mol): -2196.27522491
Atomization free energy at 298.15 K (kcal/mol): -2013.068952288