Molecule SMILES: CC1CCOCC(=O)O1
Rotational constants A, B, C (GHz): 2.07024, 1.70231, 1.03066
Dipole moment mu (Debye): 4.2617
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1175.3113
Zero-point vibrational energy (Hartree): 0.159401
Internal energy at 0 K (Hartree): -460.193737
Internal energy at 298.15 K (Hartree): -460.185119
Enthalpy at 298.15 K (Hartree): -460.184175
Free energy at 298.15 K (Hartree): -460.227344
Heat capacity at 298.15 K (cal/mol K): 32.192
Atomization energy at 0 K (kcal/mol): -1830.2165947421
Atomization energy at 298.15 K (kcal/mol): -1841.69498937
Atomization enthalpy at 298.15 K (kcal/mol): -1852.363897388
Atomization free energy at 298.15 K (kcal/mol): -1701.5383441841