Molecule SMILES: C1CN2C1=NCCN=C2
Rotational constants A, B, C (GHz): 3.01204, 1.6591, 1.12715
Dipole moment mu (Debye): 2.9179
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1071.1962
Zero-point vibrational energy (Hartree): 0.150968
Internal energy at 0 K (Hartree): -398.13577
Internal energy at 298.15 K (Hartree): -398.128309
Enthalpy at 298.15 K (Hartree): -398.127364
Free energy at 298.15 K (Hartree): -398.167783
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1757.714204882
Atomization energy at 298.15 K (kcal/mol): -1769.0300746791
Atomization enthalpy at 298.15 K (kcal/mol): -1779.105359183
Atomization free energy at 298.15 K (kcal/mol): -1634.564936123