Molecule SMILES: COC12CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.61543, 1.7059, 1.29308
Dipole moment mu (Debye): 1.5013
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1035.1318
Zero-point vibrational energy (Hartree): 0.158582
Internal energy at 0 K (Hartree): -422.954732
Internal energy at 298.15 K (Hartree): -422.946489
Enthalpy at 298.15 K (Hartree): -422.945545
Free energy at 298.15 K (Hartree): -422.987248
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1816.91465896
Atomization energy at 298.15 K (kcal/mol): -1828.628996972
Atomization enthalpy at 298.15 K (kcal/mol): -1839.29790499
Atomization free energy at 298.15 K (kcal/mol): -1687.8078197551