Molecule SMILES: CCC1OCC1C
Rotational constants A, B, C (GHz): 4.23114, 1.97052, 1.50953
Dipole moment mu (Debye): 1.7323
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 881.8578
Zero-point vibrational energy (Hartree): 0.171129
Internal energy at 0 K (Hartree): -310.909551
Internal energy at 298.15 K (Hartree): -310.901438
Enthalpy at 298.15 K (Hartree): -310.900493
Free energy at 298.15 K (Hartree): -310.94258
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1732.592509576
Atomization energy at 298.15 K (kcal/mol): -1744.387796249
Atomization enthalpy at 298.15 K (kcal/mol): -1755.057331776
Atomization free energy at 298.15 K (kcal/mol): -1608.9468811981