Molecule SMILES: CC12C3CC11OCC2C31
Rotational constants A, B, C (GHz): 2.55678, 2.07733, 1.75438
Dipole moment mu (Debye): 1.465
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 896.3238
Zero-point vibrational energy (Hartree): 0.160271
Internal energy at 0 K (Hartree): -385.797778
Internal energy at 298.15 K (Hartree): -385.790812
Enthalpy at 298.15 K (Hartree): -385.789868
Free energy at 298.15 K (Hartree): -385.828623
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1855.100464137
Atomization energy at 298.15 K (kcal/mol): -1867.6167586511
Atomization enthalpy at 298.15 K (kcal/mol): -1878.285666669
Atomization free energy at 298.15 K (kcal/mol): -1725.2010810651