Molecule SMILES: c1c(oc(n1)N)N=CN
Rotational constants A, B, C (GHz): 4.80112, 0.92506, 0.7766
Dipole moment mu (Debye): 4.0669
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1392.6545
Zero-point vibrational energy (Hartree): 0.114276
Internal energy at 0 K (Hartree): -450.170586
Internal energy at 298.15 K (Hartree): -450.162312
Enthalpy at 298.15 K (Hartree): -450.161368
Free energy at 298.15 K (Hartree): -450.203474
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1494.624154033
Atomization energy at 298.15 K (kcal/mol): -1502.762945763
Atomization enthalpy at 298.15 K (kcal/mol): -1511.059869761
Atomization free energy at 298.15 K (kcal/mol): -1391.516267716