Molecule SMILES: CCC1OCC1C(C)C
Rotational constants A, B, C (GHz): 2.48927, 1.06122, 0.82907
Dipole moment mu (Debye): 1.7701
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1527.5132
Zero-point vibrational energy (Hartree): 0.227592
Internal energy at 0 K (Hartree): -389.486188
Internal energy at 298.15 K (Hartree): -389.475495
Enthalpy at 298.15 K (Hartree): -389.474551
Free energy at 298.15 K (Hartree): -389.521981
Heat capacity at 298.15 K (cal/mol K): 39.424
Atomization energy at 0 K (kcal/mol): -2286.0560750851
Atomization energy at 298.15 K (kcal/mol): -2301.5649600201
Atomization enthalpy at 298.15 K (kcal/mol): -2315.791844068
Atomization free energy at 298.15 K (kcal/mol): -2119.148721229