Molecule SMILES: c1cc(oc1)NC=N
Rotational constants A, B, C (GHz): 5.19249, 1.42315, 1.35561
Dipole moment mu (Debye): 2.337
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 926.9385
Zero-point vibrational energy (Hartree): 0.108586
Internal energy at 0 K (Hartree): -378.742724
Internal energy at 298.15 K (Hartree): -378.735524
Enthalpy at 298.15 K (Hartree): -378.73458
Free energy at 298.15 K (Hartree): -378.775642
Heat capacity at 298.15 K (cal/mol K): 25.764
Atomization energy at 0 K (kcal/mol): -1427.535911825
Atomization energy at 298.15 K (kcal/mol): -1435.460722986
Atomization enthalpy at 298.15 K (kcal/mol): -1443.165278488
Atomization free energy at 298.15 K (kcal/mol): -1334.190183021