Molecule SMILES: c1cocc1CO
Rotational constants A, B, C (GHz): 7.30669, 1.89202, 1.53715
Dipole moment mu (Debye): 1.4662
Isotropic polarizability alpha (Bohr^3): 54.83
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 750.9907
Zero-point vibrational energy (Hartree): 0.102952
Internal energy at 0 K (Hartree): -344.47097
Internal energy at 298.15 K (Hartree): -344.464719
Enthalpy at 298.15 K (Hartree): -344.463775
Free energy at 298.15 K (Hartree): -344.50138
Heat capacity at 298.15 K (cal/mol K): 22.715
Atomization energy at 0 K (kcal/mol): -1321.7309918261
Atomization energy at 298.15 K (kcal/mol): -1329.3627562841
Atomization enthalpy at 298.15 K (kcal/mol): -1336.47494329
Atomization free energy at 298.15 K (kcal/mol): -1236.298779021