Molecule SMILES: CC1(O)C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.07462, 1.39966, 1.20338
Dipole moment mu (Debye): 0.7364
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1087.2203
Zero-point vibrational energy (Hartree): 0.157488
Internal energy at 0 K (Hartree): -422.971991
Internal energy at 298.15 K (Hartree): -422.963323
Enthalpy at 298.15 K (Hartree): -422.962379
Free energy at 298.15 K (Hartree): -423.00447
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1827.7448367911
Atomization energy at 298.15 K (kcal/mol): -1839.1924834781
Atomization enthalpy at 298.15 K (kcal/mol): -1849.861391496
Atomization free energy at 298.15 K (kcal/mol): -1698.6147797531