Molecule SMILES: CC12CCOC11CC2C1
Rotational constants A, B, C (GHz): 2.45395, 1.92775, 1.57631
Dipole moment mu (Debye): 1.4554
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 973.34
Zero-point vibrational energy (Hartree): 0.184292
Internal energy at 0 K (Hartree): -387.019138
Internal energy at 298.15 K (Hartree): -387.01155
Enthalpy at 298.15 K (Hartree): -387.010606
Free energy at 298.15 K (Hartree): -387.050918
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1993.663236463
Atomization energy at 298.15 K (kcal/mol): -2007.5663258671
Atomization enthalpy at 298.15 K (kcal/mol): -2019.421225895
Atomization free energy at 298.15 K (kcal/mol): -1850.9796125341