Molecule SMILES: CC12CC3CC1C3C2O
Rotational constants A, B, C (GHz): 2.42363, 1.8317, 1.45013
Dipole moment mu (Debye): 1.4569
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1009.9605
Zero-point vibrational energy (Hartree): 0.184315
Internal energy at 0 K (Hartree): -387.064863
Internal energy at 298.15 K (Hartree): -387.057108
Enthalpy at 298.15 K (Hartree): -387.056164
Free energy at 298.15 K (Hartree): -387.096466
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -2022.3560854881
Atomization energy at 298.15 K (kcal/mol): -2036.1543808891
Atomization enthalpy at 298.15 K (kcal/mol): -2048.009280917
Atomization free energy at 298.15 K (kcal/mol): -1879.5613924661