Molecule SMILES: O=C1OCC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.32042, 1.7374, 1.39103
Dipole moment mu (Debye): 5.0015
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 907.792
Zero-point vibrational energy (Hartree): 0.113452
Internal energy at 0 K (Hartree): -457.706456
Internal energy at 298.15 K (Hartree): -457.700033
Enthalpy at 298.15 K (Hartree): -457.699089
Free energy at 298.15 K (Hartree): -457.737186
Heat capacity at 298.15 K (cal/mol K): 25.782
Atomization energy at 0 K (kcal/mol): -1525.1286215411
Atomization energy at 298.15 K (kcal/mol): -1534.4301874481
Atomization enthalpy at 298.15 K (kcal/mol): -1542.727111446
Atomization free energy at 298.15 K (kcal/mol): -1421.3869511341