Molecule SMILES: CC12CCC11OCC1C2
Rotational constants A, B, C (GHz): 2.46757, 1.70811, 1.52284
Dipole moment mu (Debye): 1.5187
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1018.2615
Zero-point vibrational energy (Hartree): 0.183059
Internal energy at 0 K (Hartree): -387.048872
Internal energy at 298.15 K (Hartree): -387.040848
Enthalpy at 298.15 K (Hartree): -387.039904
Free energy at 298.15 K (Hartree): -387.081003
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -2012.3215890691
Atomization energy at 298.15 K (kcal/mol): -2025.9510845491
Atomization enthalpy at 298.15 K (kcal/mol): -2037.805984577
Atomization free energy at 298.15 K (kcal/mol): -1869.8582207991