Molecule SMILES: CC1CC2OCC12C=O
Rotational constants A, B, C (GHz): 2.2344, 1.54275, 1.22058
Dipole moment mu (Debye): 3.1007
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1108.707
Zero-point vibrational energy (Hartree): 0.158226
Internal energy at 0 K (Hartree): -423.002109
Internal energy at 298.15 K (Hartree): -422.993536
Enthalpy at 298.15 K (Hartree): -422.992591
Free energy at 298.15 K (Hartree): -423.035722
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1846.6441528531
Atomization energy at 298.15 K (kcal/mol): -1858.151412895
Atomization enthalpy at 298.15 K (kcal/mol): -1868.819693404
Atomization free energy at 298.15 K (kcal/mol): -1718.2256910211