Molecule SMILES: CC1(C)C2OC11CCC21
Rotational constants A, B, C (GHz): 2.50952, 1.75584, 1.4593
Dipole moment mu (Debye): 2.0622
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1023.7053
Zero-point vibrational energy (Hartree): 0.180968
Internal energy at 0 K (Hartree): -386.942848
Internal energy at 298.15 K (Hartree): -386.934576
Enthalpy at 298.15 K (Hartree): -386.933632
Free energy at 298.15 K (Hartree): -386.974734
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -1945.7905748531
Atomization energy at 298.15 K (kcal/mol): -1959.264448101
Atomization enthalpy at 298.15 K (kcal/mol): -1971.119348129
Atomization free energy at 298.15 K (kcal/mol): -1803.1734668781