Molecule SMILES: c1cocc1C=O
Rotational constants A, B, C (GHz): 8.20067, 1.98937, 1.60099
Dipole moment mu (Debye): 3.0141
Isotropic polarizability alpha (Bohr^3): 54.04
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 697.2754
Zero-point vibrational energy (Hartree): 0.079382
Internal energy at 0 K (Hartree): -343.290242
Internal energy at 298.15 K (Hartree): -343.284619
Enthalpy at 298.15 K (Hartree): -343.283675
Free energy at 298.15 K (Hartree): -343.319839
Heat capacity at 298.15 K (cal/mol K): 20.026
Atomization energy at 0 K (kcal/mol): -1208.665165188
Atomization energy at 298.15 K (kcal/mol): -1214.91389981
Atomization enthalpy at 298.15 K (kcal/mol): -1220.840094806
Atomization free energy at 298.15 K (kcal/mol): -1136.0937493381