Molecule SMILES: C1CC2(CC3COC23)O1
Rotational constants A, B, C (GHz): 3.67411, 1.34967, 1.2056
Dipole moment mu (Debye): 1.256
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1080.8478
Zero-point vibrational energy (Hartree): 0.159936
Internal energy at 0 K (Hartree): -422.969639
Internal energy at 298.15 K (Hartree): -422.962003
Enthalpy at 298.15 K (Hartree): -422.961058
Free energy at 298.15 K (Hartree): -423.002272
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1826.268935623
Atomization energy at 298.15 K (kcal/mol): -1838.3641715981
Atomization enthalpy at 298.15 K (kcal/mol): -1849.032452107
Atomization free energy at 298.15 K (kcal/mol): -1697.2355149711