Molecule SMILES: COCCn1cnnc1
Rotational constants A, B, C (GHz): 5.80283, 0.69882, 0.67788
Dipole moment mu (Debye): 5.799
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1662.4305
Zero-point vibrational energy (Hartree): 0.148354
Internal energy at 0 K (Hartree): -435.262978
Internal energy at 298.15 K (Hartree): -435.254038
Enthalpy at 298.15 K (Hartree): -435.253094
Free energy at 298.15 K (Hartree): -435.298467
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1700.862516991
Atomization energy at 298.15 K (kcal/mol): -1711.249673468
Atomization enthalpy at 298.15 K (kcal/mol): -1721.325585481
Atomization free energy at 298.15 K (kcal/mol): -1579.638445844