Molecule SMILES: CCC1C2C3OC3C12C
Rotational constants A, B, C (GHz): 2.37675, 1.42606, 1.09031
Dipole moment mu (Debye): 1.8226
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1223.7805
Zero-point vibrational energy (Hartree): 0.180742
Internal energy at 0 K (Hartree): -387.011976
Internal energy at 298.15 K (Hartree): -387.002966
Enthalpy at 298.15 K (Hartree): -387.002022
Free energy at 298.15 K (Hartree): -387.045915
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1989.1690170051
Atomization energy at 298.15 K (kcal/mol): -2002.1797886111
Atomization enthalpy at 298.15 K (kcal/mol): -2014.034688639
Atomization free energy at 298.15 K (kcal/mol): -1847.840185007