Molecule SMILES: CC12CN=CN1C=NC2
Rotational constants A, B, C (GHz): 2.60724, 1.88115, 1.45032
Dipole moment mu (Debye): 1.1269
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 953.343
Zero-point vibrational energy (Hartree): 0.150555
Internal energy at 0 K (Hartree): -398.153916
Internal energy at 298.15 K (Hartree): -398.146549
Enthalpy at 298.15 K (Hartree): -398.145604
Free energy at 298.15 K (Hartree): -398.185654
Heat capacity at 298.15 K (cal/mol K): 28.783
Atomization energy at 0 K (kcal/mol): -1769.100983196
Atomization energy at 298.15 K (kcal/mol): -1780.475838839
Atomization enthalpy at 298.15 K (kcal/mol): -1790.551123343
Atomization free energy at 298.15 K (kcal/mol): -1645.779149462