Molecule SMILES: C1CC2CCOC(C1)C2
Rotational constants A, B, C (GHz): 2.13914, 1.89217, 1.54152
Dipole moment mu (Debye): 1.3876
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1028.384
Zero-point vibrational energy (Hartree): 0.211338
Internal energy at 0 K (Hartree): -388.318299
Internal energy at 298.15 K (Hartree): -388.310923
Enthalpy at 298.15 K (Hartree): -388.309979
Free energy at 298.15 K (Hartree): -388.349626
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -2181.0468364981
Atomization energy at 298.15 K (kcal/mol): -2196.8600632981
Atomization enthalpy at 298.15 K (kcal/mol): -2209.900955336
Atomization free energy at 298.15 K (kcal/mol): -2024.7079892201