Molecule SMILES: c1[nH]c2c(n1)COC=N2
Rotational constants A, B, C (GHz): 3.85247, 1.66867, 1.17288
Dipole moment mu (Debye): 1.5375
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 955.3064
Zero-point vibrational energy (Hartree): 0.105431
Internal energy at 0 K (Hartree): -432.913706
Internal energy at 298.15 K (Hartree): -432.907236
Enthalpy at 298.15 K (Hartree): -432.906292
Free energy at 298.15 K (Hartree): -432.945018
Heat capacity at 298.15 K (cal/mol K): 24.586
Atomization energy at 0 K (kcal/mol): -1482.376433371
Atomization energy at 298.15 K (kcal/mol): -1490.7593261021
Atomization enthalpy at 298.15 K (kcal/mol): -1498.463254095
Atomization free energy at 298.15 K (kcal/mol): -1385.2731806751