Molecule SMILES: CC12CC1C1CC2(O)C1
Rotational constants A, B, C (GHz): 2.21267, 2.04805, 1.50141
Dipole moment mu (Debye): 1.2385
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 991.2154
Zero-point vibrational energy (Hartree): 0.183698
Internal energy at 0 K (Hartree): -387.057218
Internal energy at 298.15 K (Hartree): -387.049362
Enthalpy at 298.15 K (Hartree): -387.048418
Free energy at 298.15 K (Hartree): -387.088702
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -2017.558779183
Atomization energy at 298.15 K (kcal/mol): -2031.2936961751
Atomization enthalpy at 298.15 K (kcal/mol): -2043.148596203
Atomization free energy at 298.15 K (kcal/mol): -1874.6894125901