Molecule SMILES: CC12C3CC(C)(C13)C2O
Rotational constants A, B, C (GHz): 2.45135, 1.61951, 1.33292
Dipole moment mu (Debye): 1.5525
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1086.9099
Zero-point vibrational energy (Hartree): 0.181569
Internal energy at 0 K (Hartree): -387.054693
Internal energy at 298.15 K (Hartree): -387.045811
Enthalpy at 298.15 K (Hartree): -387.044866
Free energy at 298.15 K (Hartree): -387.087376
Heat capacity at 298.15 K (cal/mol K): 35.089
Atomization energy at 0 K (kcal/mol): -2015.9743189581
Atomization energy at 298.15 K (kcal/mol): -2029.0654117161
Atomization enthalpy at 298.15 K (kcal/mol): -2040.919684235
Atomization free energy at 298.15 K (kcal/mol): -1873.8573356561