Molecule SMILES: c1nc(on1)N=CN
Rotational constants A, B, C (GHz): 8.4136, 1.24113, 1.08158
Dipole moment mu (Debye): 5.273
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1004.4081
Zero-point vibrational energy (Hartree): 0.085232
Internal energy at 0 K (Hartree): -410.851224
Internal energy at 298.15 K (Hartree): -410.844145
Enthalpy at 298.15 K (Hartree): -410.843201
Free energy at 298.15 K (Hartree): -410.883627
Heat capacity at 298.15 K (cal/mol K): 24.242
Atomization energy at 0 K (kcal/mol): -1198.412295637
Atomization energy at 298.15 K (kcal/mol): -1204.634674881
Atomization enthalpy at 298.15 K (kcal/mol): -1211.153238373
Atomization free energy at 298.15 K (kcal/mol): -1117.498147632