Molecule SMILES: CC12C3OCC1C(O)C23
Rotational constants A, B, C (GHz): 2.25266, 1.8188, 1.39452
Dipole moment mu (Debye): 1.6101
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1014.423
Zero-point vibrational energy (Hartree): 0.159712
Internal energy at 0 K (Hartree): -422.993333
Internal energy at 298.15 K (Hartree): -422.985411
Enthalpy at 298.15 K (Hartree): -422.984467
Free energy at 298.15 K (Hartree): -423.025373
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1841.1371338691
Atomization energy at 298.15 K (kcal/mol): -1853.05290227
Atomization enthalpy at 298.15 K (kcal/mol): -1863.721810288
Atomization free energy at 298.15 K (kcal/mol): -1711.73160038