Molecule SMILES: CC1OC(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.59987, 1.57926, 1.15452
Dipole moment mu (Debye): 5.21
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1078.7712
Zero-point vibrational energy (Hartree): 0.135641
Internal energy at 0 K (Hartree): -459.006753
Internal energy at 298.15 K (Hartree): -458.99878
Enthalpy at 298.15 K (Hartree): -458.997836
Free energy at 298.15 K (Hartree): -459.039586
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1713.2250718001
Atomization energy at 298.15 K (kcal/mol): -1723.331104245
Atomization enthalpy at 298.15 K (kcal/mol): -1732.814020253
Atomization free energy at 298.15 K (kcal/mol): -1597.432091048