Molecule SMILES: OC1CCOC(=O)C1O
Rotational constants A, B, C (GHz): 2.37115, 1.63835, 1.0827
Dipole moment mu (Debye): 1.9433
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1086.6268
Zero-point vibrational energy (Hartree): 0.136522
Internal energy at 0 K (Hartree): -496.132169
Internal energy at 298.15 K (Hartree): -496.123796
Enthalpy at 298.15 K (Hartree): -496.122852
Free energy at 298.15 K (Hartree): -496.165606
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1655.2488877811
Atomization energy at 298.15 K (kcal/mol): -1665.1032891171
Atomization enthalpy at 298.15 K (kcal/mol): -1674.5862051251
Atomization free energy at 298.15 K (kcal/mol): -1539.5788987931