Molecule SMILES: CC1(COC1)C(=O)OC
Rotational constants A, B, C (GHz): 2.94296, 1.11489, 1.07414
Dipole moment mu (Debye): 2.7113
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1242.1752
Zero-point vibrational energy (Hartree): 0.157276
Internal energy at 0 K (Hartree): -460.173446
Internal energy at 298.15 K (Hartree): -460.16361
Enthalpy at 298.15 K (Hartree): -460.162666
Free energy at 298.15 K (Hartree): -460.2096
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -1817.4838096231
Atomization energy at 298.15 K (kcal/mol): -1828.197898289
Atomization enthalpy at 298.15 K (kcal/mol): -1838.866806307
Atomization free energy at 298.15 K (kcal/mol): -1690.4038244881