Molecule SMILES: CC1C(O)CC11COC1
Rotational constants A, B, C (GHz): 3.26503, 1.14059, 0.99875
Dipole moment mu (Debye): 2.1466
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1251.0838
Zero-point vibrational energy (Hartree): 0.18165
Internal energy at 0 K (Hartree): -424.18911
Internal energy at 298.15 K (Hartree): -424.179866
Enthalpy at 298.15 K (Hartree): -424.178922
Free energy at 298.15 K (Hartree): -424.223369
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1963.6463434481
Atomization energy at 298.15 K (kcal/mol): -1976.509650439
Atomization enthalpy at 298.15 K (kcal/mol): -1988.364550467
Atomization free energy at 298.15 K (kcal/mol): -1822.262290658