Molecule SMILES: c1coc(c1N)NC=N
Rotational constants A, B, C (GHz): 3.06567, 1.30898, 0.92178
Dipole moment mu (Debye): 3.1984
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1214.1314
Zero-point vibrational energy (Hartree): 0.125957
Internal energy at 0 K (Hartree): -434.079657
Internal energy at 298.15 K (Hartree): -434.071156
Enthalpy at 298.15 K (Hartree): -434.070212
Free energy at 298.15 K (Hartree): -434.114078
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1586.169559516
Atomization energy at 298.15 K (kcal/mol): -1595.055086956
Atomization enthalpy at 298.15 K (kcal/mol): -1603.945006959
Atomization free energy at 298.15 K (kcal/mol): -1477.646270529