Molecule SMILES: CC1COC(=O)OC1C
Rotational constants A, B, C (GHz): 2.36311, 1.54413, 1.15482
Dipole moment mu (Debye): 5.7565
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1125.9008
Zero-point vibrational energy (Hartree): 0.159199
Internal energy at 0 K (Hartree): -460.219512
Internal energy at 298.15 K (Hartree): -460.210684
Enthalpy at 298.15 K (Hartree): -460.20974
Free energy at 298.15 K (Hartree): -460.253191
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1846.3906392171
Atomization energy at 298.15 K (kcal/mol): -1857.7372569551
Atomization enthalpy at 298.15 K (kcal/mol): -1868.4061649731
Atomization free energy at 298.15 K (kcal/mol): -1717.7575693071