Molecule SMILES: CC1CC2(C)OCCC12
Rotational constants A, B, C (GHz): 2.29093, 1.65037, 1.24872
Dipole moment mu (Debye): 1.3618
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1140.906
Zero-point vibrational energy (Hartree): 0.206597
Internal energy at 0 K (Hartree): -388.30228
Internal energy at 298.15 K (Hartree): -388.293524
Enthalpy at 298.15 K (Hartree): -388.29258
Free energy at 298.15 K (Hartree): -388.335181
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -2170.994769827
Atomization energy at 298.15 K (kcal/mol): -2185.9420342071
Atomization enthalpy at 298.15 K (kcal/mol): -2198.982926245
Atomization free energy at 298.15 K (kcal/mol): -2015.643621715