Molecule SMILES: CC1C(C)C2C3OC3C12
Rotational constants A, B, C (GHz): 2.31382, 1.79591, 1.52852
Dipole moment mu (Debye): 1.6672
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1012.6626
Zero-point vibrational energy (Hartree): 0.182523
Internal energy at 0 K (Hartree): -387.030081
Internal energy at 298.15 K (Hartree): -387.02187
Enthalpy at 298.15 K (Hartree): -387.020926
Free energy at 298.15 K (Hartree): -387.062225
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -2000.5300674501
Atomization energy at 298.15 K (kcal/mol): -2014.0422187471
Atomization enthalpy at 298.15 K (kcal/mol): -2025.897118775
Atomization free energy at 298.15 K (kcal/mol): -1858.0748567971