Molecule SMILES: C1C2CC3OCC2C13
Rotational constants A, B, C (GHz): 3.86061, 2.40549, 2.20348
Dipole moment mu (Debye): 1.6018
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 719.8219
Zero-point vibrational energy (Hartree): 0.158456
Internal energy at 0 K (Hartree): -347.796047
Internal energy at 298.15 K (Hartree): -347.790582
Enthalpy at 298.15 K (Hartree): -347.789637
Free energy at 298.15 K (Hartree): -347.825227
Heat capacity at 298.15 K (cal/mol K): 23.751
Atomization energy at 0 K (kcal/mol): -1757.862297006
Atomization energy at 298.15 K (kcal/mol): -1770.431302276
Atomization enthalpy at 298.15 K (kcal/mol): -1780.507214289
Atomization free energy at 298.15 K (kcal/mol): -1636.045229854