Molecule SMILES: CC1(C)CC11OC2CC12
Rotational constants A, B, C (GHz): 2.90893, 1.36061, 1.24119
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1139.2333
Zero-point vibrational energy (Hartree): 0.180638
Internal energy at 0 K (Hartree): -387.036678
Internal energy at 298.15 K (Hartree): -387.027789
Enthalpy at 298.15 K (Hartree): -387.026844
Free energy at 298.15 K (Hartree): -387.069665
Heat capacity at 298.15 K (cal/mol K): 34.914
Atomization energy at 0 K (kcal/mol): -2004.669744323
Atomization energy at 298.15 K (kcal/mol): -2017.7564445181
Atomization enthalpy at 298.15 K (kcal/mol): -2029.610717037
Atomization free energy at 298.15 K (kcal/mol): -1862.743523757