Molecule SMILES: CC1OC2CC(C)(C)C12
Rotational constants A, B, C (GHz): 2.5271, 1.4555, 1.17344
Dipole moment mu (Debye): 1.6665
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1186.229
Zero-point vibrational energy (Hartree): 0.20461
Internal energy at 0 K (Hartree): -388.265874
Internal energy at 298.15 K (Hartree): -388.256498
Enthalpy at 298.15 K (Hartree): -388.255554
Free energy at 298.15 K (Hartree): -388.299836
Heat capacity at 298.15 K (cal/mol K): 36.53
Atomization energy at 0 K (kcal/mol): -2148.149677173
Atomization energy at 298.15 K (kcal/mol): -2162.7078859731
Atomization enthalpy at 298.15 K (kcal/mol): -2175.748778011
Atomization free energy at 298.15 K (kcal/mol): -1993.46431611