Molecule SMILES: C(C1CC1)C12CC1OC2
Rotational constants A, B, C (GHz): 4.3806, 0.89275, 0.84571
Dipole moment mu (Debye): 1.8782
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1435.1622
Zero-point vibrational energy (Hartree): 0.182533
Internal energy at 0 K (Hartree): -387.028538
Internal energy at 298.15 K (Hartree): -387.020006
Enthalpy at 298.15 K (Hartree): -387.019062
Free energy at 298.15 K (Hartree): -387.062556
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1999.5618210631
Atomization energy at 298.15 K (kcal/mol): -2012.8725419711
Atomization enthalpy at 298.15 K (kcal/mol): -2024.727441999
Atomization free energy at 298.15 K (kcal/mol): -1858.282562276