Molecule SMILES: CCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.69741, 1.61665, 1.50721
Dipole moment mu (Debye): 1.6404
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 911.7537
Zero-point vibrational energy (Hartree): 0.154253
Internal energy at 0 K (Hartree): -347.736695
Internal energy at 298.15 K (Hartree): -347.729712
Enthalpy at 298.15 K (Hartree): -347.728768
Free energy at 298.15 K (Hartree): -347.767968
Heat capacity at 298.15 K (cal/mol K): 27.367
Atomization energy at 0 K (kcal/mol): -1720.618382838
Atomization energy at 298.15 K (kcal/mol): -1732.2348294461
Atomization enthalpy at 298.15 K (kcal/mol): -1742.311368968
Atomization free energy at 298.15 K (kcal/mol): -1600.1146920231