Molecule SMILES: CC12CC3(CCC3O1)C2
Rotational constants A, B, C (GHz): 3.66452, 1.45733, 1.31308
Dipole moment mu (Debye): 1.4056
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1060.6696
Zero-point vibrational energy (Hartree): 0.183899
Internal energy at 0 K (Hartree): -387.039308
Internal energy at 298.15 K (Hartree): -387.031843
Enthalpy at 298.15 K (Hartree): -387.030899
Free energy at 298.15 K (Hartree): -387.070501
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -2006.3200929931
Atomization energy at 298.15 K (kcal/mol): -2020.3003660041
Atomization enthalpy at 298.15 K (kcal/mol): -2032.155266032
Atomization free energy at 298.15 K (kcal/mol): -1863.2681212811