Molecule SMILES: CC12OC1(C)C1CCC21
Rotational constants A, B, C (GHz): 2.34059, 1.75231, 1.32972
Dipole moment mu (Debye): 1.8377
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1074.6967
Zero-point vibrational energy (Hartree): 0.181749
Internal energy at 0 K (Hartree): -387.059444
Internal energy at 298.15 K (Hartree): -387.050799
Enthalpy at 298.15 K (Hartree): -387.049855
Free energy at 298.15 K (Hartree): -387.092204
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -2018.955614217
Atomization energy at 298.15 K (kcal/mol): -2032.195426608
Atomization enthalpy at 298.15 K (kcal/mol): -2044.050326636
Atomization free energy at 298.15 K (kcal/mol): -1876.886949108