Molecule SMILES: C1CC2OC2C1
Rotational constants A, B, C (GHz): 5.709, 4.53256, 3.23119
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 52.03
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0972
HOMO-LUMO gap (Hartree): 0.3533
Electronic spatial extent r2 (Bohr^2): 469.3823
Zero-point vibrational energy (Hartree): 0.12194
Internal energy at 0 K (Hartree): -270.430832
Internal energy at 298.15 K (Hartree): -270.425853
Enthalpy at 298.15 K (Hartree): -270.424909
Free energy at 298.15 K (Hartree): -270.458919
Heat capacity at 298.15 K (cal/mol K): 19.278
Atomization energy at 0 K (kcal/mol): -1336.725319381
Atomization energy at 298.15 K (kcal/mol): -1346.0438280311
Atomization enthalpy at 298.15 K (kcal/mol): -1353.749638551
Atomization free energy at 298.15 K (kcal/mol): -1245.847583474