Molecule SMILES: CC1C2CC3OC2OC13
Rotational constants A, B, C (GHz): 3.11226, 1.83825, 1.5716
Dipole moment mu (Debye): 2.3073
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 915.9079
Zero-point vibrational energy (Hartree): 0.163014
Internal energy at 0 K (Hartree): -423.015142
Internal energy at 298.15 K (Hartree): -423.00868
Enthalpy at 298.15 K (Hartree): -423.007735
Free energy at 298.15 K (Hartree): -423.04574
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1854.8224776501
Atomization energy at 298.15 K (kcal/mol): -1867.6544091911
Atomization enthalpy at 298.15 K (kcal/mol): -1878.3226897001
Atomization free energy at 298.15 K (kcal/mol): -1724.5120761831