Molecule SMILES: CC1CC1C1OC2CC12
Rotational constants A, B, C (GHz): 3.32052, 1.12926, 1.10119
Dipole moment mu (Debye): 1.6003
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1230.5087
Zero-point vibrational energy (Hartree): 0.182425
Internal energy at 0 K (Hartree): -387.029437
Internal energy at 298.15 K (Hartree): -387.020951
Enthalpy at 298.15 K (Hartree): -387.020007
Free energy at 298.15 K (Hartree): -387.06279
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -2000.125951654
Atomization energy at 298.15 K (kcal/mol): -2013.4655379761
Atomization enthalpy at 298.15 K (kcal/mol): -2025.320438004
Atomization free energy at 298.15 K (kcal/mol): -1858.4293993821