Molecule SMILES: CC1CC2(C)OC(C)C12
Rotational constants A, B, C (GHz): 2.13823, 1.66771, 1.12758
Dipole moment mu (Debye): 1.5784
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1205.1054
Zero-point vibrational energy (Hartree): 0.204496
Internal energy at 0 K (Hartree): -388.27361
Internal energy at 298.15 K (Hartree): -388.264064
Enthalpy at 298.15 K (Hartree): -388.26312
Free energy at 298.15 K (Hartree): -388.307589
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2153.0040867971
Atomization energy at 298.15 K (kcal/mol): -2167.4556190671
Atomization enthalpy at 298.15 K (kcal/mol): -2180.496511105
Atomization free energy at 298.15 K (kcal/mol): -1998.3293933871