Molecule SMILES: OC1C(=O)OC11COC1
Rotational constants A, B, C (GHz): 3.24996, 1.29668, 1.08322
Dipole moment mu (Debye): 2.2384
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1086.7958
Zero-point vibrational energy (Hartree): 0.11126
Internal energy at 0 K (Hartree): -494.887508
Internal energy at 298.15 K (Hartree): -494.879338
Enthalpy at 298.15 K (Hartree): -494.878393
Free energy at 298.15 K (Hartree): -494.92092
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1502.0645282461
Atomization energy at 298.15 K (kcal/mol): -1510.269208421
Atomization enthalpy at 298.15 K (kcal/mol): -1518.56550491
Atomization free energy at 298.15 K (kcal/mol): -1399.7498133051