Molecule SMILES: O=COC1CC2COC12
Rotational constants A, B, C (GHz): 3.29362, 1.27592, 1.08079
Dipole moment mu (Debye): 5.148
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1122.543
Zero-point vibrational energy (Hartree): 0.135775
Internal energy at 0 K (Hartree): -458.939746
Internal energy at 298.15 K (Hartree): -458.931832
Enthalpy at 298.15 K (Hartree): -458.930888
Free energy at 298.15 K (Hartree): -458.973271
Heat capacity at 298.15 K (cal/mol K): 28.744
Atomization energy at 0 K (kcal/mol): -1671.1775762371
Atomization energy at 298.15 K (kcal/mol): -1681.320631713
Atomization enthalpy at 298.15 K (kcal/mol): -1690.803547721
Atomization free energy at 298.15 K (kcal/mol): -1555.8188317131