Molecule SMILES: O=C1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.54949, 2.67575, 2.05976
Dipole moment mu (Debye): 3.4142
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 679.2649
Zero-point vibrational energy (Hartree): 0.10902
Internal energy at 0 K (Hartree): -382.500609
Internal energy at 298.15 K (Hartree): -382.495159
Enthalpy at 298.15 K (Hartree): -382.494214
Free energy at 298.15 K (Hartree): -382.530018
Heat capacity at 298.15 K (cal/mol K): 22.206
Atomization energy at 0 K (kcal/mol): -1436.4816801291
Atomization energy at 298.15 K (kcal/mol): -1445.5052595491
Atomization enthalpy at 298.15 K (kcal/mol): -1453.209187542
Atomization free energy at 298.15 K (kcal/mol): -1341.29421241