Molecule SMILES: COC(=O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.6246, 1.13965, 1.01993
Dipole moment mu (Debye): 2.7147
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1201.9985
Zero-point vibrational energy (Hartree): 0.134615
Internal energy at 0 K (Hartree): -458.948522
Internal energy at 298.15 K (Hartree): -458.939914
Enthalpy at 298.15 K (Hartree): -458.93897
Free energy at 298.15 K (Hartree): -458.983323
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1676.6845952211
Atomization energy at 298.15 K (kcal/mol): -1686.392159451
Atomization enthalpy at 298.15 K (kcal/mol): -1695.875075459
Atomization free energy at 298.15 K (kcal/mol): -1562.126552181