Molecule SMILES: CC1C2C3OCC3C12C
Rotational constants A, B, C (GHz): 2.36746, 1.7128, 1.36315
Dipole moment mu (Debye): 1.9204
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1065.906
Zero-point vibrational energy (Hartree): 0.182727
Internal energy at 0 K (Hartree): -387.027603
Internal energy at 298.15 K (Hartree): -387.019273
Enthalpy at 298.15 K (Hartree): -387.018328
Free energy at 298.15 K (Hartree): -387.059885
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1998.975100148
Atomization energy at 298.15 K (kcal/mol): -2012.4125778741
Atomization enthalpy at 298.15 K (kcal/mol): -2024.266850393
Atomization free energy at 298.15 K (kcal/mol): -1856.6064857371