Molecule SMILES: c1coc(n1)C(=N)N
Rotational constants A, B, C (GHz): 5.1022, 1.71721, 1.28704
Dipole moment mu (Debye): 1.8432
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 878.1404
Zero-point vibrational energy (Hartree): 0.097803
Internal energy at 0 K (Hartree): -394.818392
Internal energy at 298.15 K (Hartree): -394.811673
Enthalpy at 298.15 K (Hartree): -394.810729
Free energy at 298.15 K (Hartree): -394.84946
Heat capacity at 298.15 K (cal/mol K): 25.044
Atomization energy at 0 K (kcal/mol): -1326.414091493
Atomization energy at 298.15 K (kcal/mol): -1333.75155423
Atomization enthalpy at 298.15 K (kcal/mol): -1340.863113727
Atomization free energy at 298.15 K (kcal/mol): -1238.284845006