Molecule SMILES: CC1C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.73291, 2.19077, 1.69325
Dipole moment mu (Debye): 3.269
Isotropic polarizability alpha (Bohr^3): 57.71
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 812.6437
Zero-point vibrational energy (Hartree): 0.10571
Internal energy at 0 K (Hartree): -419.665678
Internal energy at 298.15 K (Hartree): -419.658323
Enthalpy at 298.15 K (Hartree): -419.657379
Free energy at 298.15 K (Hartree): -419.697092
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1403.3881104871
Atomization energy at 298.15 K (kcal/mol): -1411.215657753
Atomization enthalpy at 298.15 K (kcal/mol): -1418.920213255
Atomization free energy at 298.15 K (kcal/mol): -1309.202774641