Molecule SMILES: CCC1C(O)C1COC
Rotational constants A, B, C (GHz): 3.08753, 0.85362, 0.82615
Dipole moment mu (Debye): 2.0891
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1576.878
Zero-point vibrational energy (Hartree): 0.204504
Internal energy at 0 K (Hartree): -425.399321
Internal energy at 298.15 K (Hartree): -425.3888
Enthalpy at 298.15 K (Hartree): -425.387856
Free energy at 298.15 K (Hartree): -425.435281
Heat capacity at 298.15 K (cal/mol K): 38.243
Atomization energy at 0 K (kcal/mol): -2095.2130179331
Atomization energy at 298.15 K (kcal/mol): -2109.052101419
Atomization enthalpy at 298.15 K (kcal/mol): -2122.0929934571
Atomization free energy at 298.15 K (kcal/mol): -1941.52539618