Molecule SMILES: CCC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 3.43429, 1.24351, 1.14727
Dipole moment mu (Debye): 1.5698
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1182.9359
Zero-point vibrational energy (Hartree): 0.184076
Internal energy at 0 K (Hartree): -387.039189
Internal energy at 298.15 K (Hartree): -387.031434
Enthalpy at 298.15 K (Hartree): -387.03049
Free energy at 298.15 K (Hartree): -387.071353
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -2006.2454194221
Atomization energy at 298.15 K (kcal/mol): -2020.043714823
Atomization enthalpy at 298.15 K (kcal/mol): -2031.898614851
Atomization free energy at 298.15 K (kcal/mol): -1863.802758949