Molecule SMILES: CC12CC3(O)CC1C2C3
Rotational constants A, B, C (GHz): 3.18278, 1.46779, 1.37801
Dipole moment mu (Debye): 1.3166
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1048.3687
Zero-point vibrational energy (Hartree): 0.184465
Internal energy at 0 K (Hartree): -387.11026
Internal energy at 298.15 K (Hartree): -387.102513
Enthalpy at 298.15 K (Hartree): -387.101569
Free energy at 298.15 K (Hartree): -387.141655
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -2050.843111561
Atomization energy at 298.15 K (kcal/mol): -2064.646427034
Atomization enthalpy at 298.15 K (kcal/mol): -2076.501327062
Atomization free energy at 298.15 K (kcal/mol): -1907.9178966671