Molecule SMILES: O=CC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 4.32694, 1.23547, 1.08309
Dipole moment mu (Debye): 2.7325
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1067.4025
Zero-point vibrational energy (Hartree): 0.102627
Internal energy at 0 K (Hartree): -432.851248
Internal energy at 298.15 K (Hartree): -432.844087
Enthalpy at 298.15 K (Hartree): -432.843143
Free energy at 298.15 K (Hartree): -432.883902
Heat capacity at 298.15 K (cal/mol K): 25.256
Atomization energy at 0 K (kcal/mol): -1443.183476249
Atomization energy at 298.15 K (kcal/mol): -1451.1327602611
Atomization enthalpy at 298.15 K (kcal/mol): -1458.836688254
Atomization free energy at 298.15 K (kcal/mol): -1346.922340631