Molecule SMILES: COCC1COC(N)=N1
Rotational constants A, B, C (GHz): 4.68299, 0.81957, 0.75884
Dipole moment mu (Debye): 0.9683
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1529.6979
Zero-point vibrational energy (Hartree): 0.159882
Internal energy at 0 K (Hartree): -456.356689
Internal energy at 298.15 K (Hartree): -456.347317
Enthalpy at 298.15 K (Hartree): -456.346373
Free energy at 298.15 K (Hartree): -456.391907
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1771.5953314711
Atomization energy at 298.15 K (kcal/mol): -1782.599956804
Atomization enthalpy at 298.15 K (kcal/mol): -1793.268864822
Atomization free energy at 298.15 K (kcal/mol): -1643.567807746