Molecule SMILES: COCCn1cncn1
Rotational constants A, B, C (GHz): 3.66906, 0.98778, 0.87579
Dipole moment mu (Debye): 3.8285
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1358.4316
Zero-point vibrational energy (Hartree): 0.149234
Internal energy at 0 K (Hartree): -435.277123
Internal energy at 298.15 K (Hartree): -435.268446
Enthalpy at 298.15 K (Hartree): -435.267502
Free energy at 298.15 K (Hartree): -435.312293
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1709.7386317961
Atomization energy at 298.15 K (kcal/mol): -1720.29082314
Atomization enthalpy at 298.15 K (kcal/mol): -1730.366735153
Atomization free energy at 298.15 K (kcal/mol): -1588.314385278