Molecule SMILES: CC1(C)CCOC2CC12
Rotational constants A, B, C (GHz): 2.34755, 1.58755, 1.26669
Dipole moment mu (Debye): 1.3759
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1132.3835
Zero-point vibrational energy (Hartree): 0.206507
Internal energy at 0 K (Hartree): -388.287817
Internal energy at 298.15 K (Hartree): -388.279066
Enthalpy at 298.15 K (Hartree): -388.278121
Free energy at 298.15 K (Hartree): -388.320426
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -2161.9191071601
Atomization energy at 298.15 K (kcal/mol): -2176.8695090851
Atomization enthalpy at 298.15 K (kcal/mol): -2189.909773614
Atomization free energy at 298.15 K (kcal/mol): -2006.3847264201