Molecule SMILES: CC12OC1CC1CCC21
Rotational constants A, B, C (GHz): 2.62763, 1.76226, 1.36527
Dipole moment mu (Debye): 1.7444
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1037.4518
Zero-point vibrational energy (Hartree): 0.183956
Internal energy at 0 K (Hartree): -387.086128
Internal energy at 298.15 K (Hartree): -387.078309
Enthalpy at 298.15 K (Hartree): -387.077364
Free energy at 298.15 K (Hartree): -387.118005
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -2035.700064373
Atomization energy at 298.15 K (kcal/mol): -2049.458199198
Atomization enthalpy at 298.15 K (kcal/mol): -2061.312471717
Atomization free energy at 298.15 K (kcal/mol): -1893.077308817