Molecule SMILES: c1coc(n1)OC(=N)N
Rotational constants A, B, C (GHz): 4.9271, 1.05791, 1.01461
Dipole moment mu (Debye): 2.3254
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1166.5581
Zero-point vibrational energy (Hartree): 0.101979
Internal energy at 0 K (Hartree): -470.034937
Internal energy at 298.15 K (Hartree): -470.027163
Enthalpy at 298.15 K (Hartree): -470.026219
Free energy at 298.15 K (Hartree): -470.068229
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1421.774124187
Atomization energy at 298.15 K (kcal/mol): -1429.338117673
Atomization enthalpy at 298.15 K (kcal/mol): -1437.042045666
Atomization free energy at 298.15 K (kcal/mol): -1325.657315639