Molecule SMILES: O=C1C=CC2C3OC2C13
Rotational constants A, B, C (GHz): 3.32616, 1.71271, 1.28488
Dipole moment mu (Debye): 3.0559
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 935.4337
Zero-point vibrational energy (Hartree): 0.114193
Internal energy at 0 K (Hartree): -420.582746
Internal energy at 298.15 K (Hartree): -420.576502
Enthalpy at 298.15 K (Hartree): -420.575558
Free energy at 298.15 K (Hartree): -420.613294
Heat capacity at 298.15 K (cal/mol K): 25.472
Atomization energy at 0 K (kcal/mol): -1584.1753359141
Atomization energy at 298.15 K (kcal/mol): -1593.589853441
Atomization enthalpy at 298.15 K (kcal/mol): -1601.886777439
Atomization free energy at 298.15 K (kcal/mol): -1480.5754825411