Molecule SMILES: CCC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.7329, 1.24824, 1.12115
Dipole moment mu (Debye): 1.6005
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1175.6002
Zero-point vibrational energy (Hartree): 0.184199
Internal energy at 0 K (Hartree): -387.062269
Internal energy at 298.15 K (Hartree): -387.054479
Enthalpy at 298.15 K (Hartree): -387.053535
Free energy at 298.15 K (Hartree): -387.094537
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -2020.7283271421
Atomization energy at 298.15 K (kcal/mol): -2034.5046597281
Atomization enthalpy at 298.15 K (kcal/mol): -2046.359559756
Atomization free energy at 298.15 K (kcal/mol): -1878.3509276051