Molecule SMILES: CCC12OC3C1CC23
Rotational constants A, B, C (GHz): 3.99235, 1.83166, 1.59087
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 880.6921
Zero-point vibrational energy (Hartree): 0.153394
Internal energy at 0 K (Hartree): -347.71922
Internal energy at 298.15 K (Hartree): -347.712064
Enthalpy at 298.15 K (Hartree): -347.71112
Free energy at 298.15 K (Hartree): -347.750607
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1709.652663063
Atomization energy at 298.15 K (kcal/mol): -1721.160550614
Atomization enthalpy at 298.15 K (kcal/mol): -1731.237090136
Atomization free energy at 298.15 K (kcal/mol): -1589.220508274