Molecule SMILES: ON=C(C1CN1)C1CN1
Rotational constants A, B, C (GHz): 1.92114, 1.56349, 0.97019
Dipole moment mu (Debye): 1.8696
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1226.831
Zero-point vibrational energy (Hartree): 0.14824
Internal energy at 0 K (Hartree): -435.158444
Internal energy at 298.15 K (Hartree): -435.149631
Enthalpy at 298.15 K (Hartree): -435.148687
Free energy at 298.15 K (Hartree): -435.192702
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1635.266491185
Atomization energy at 298.15 K (kcal/mol): -1645.733341305
Atomization enthalpy at 298.15 K (kcal/mol): -1655.809253318
Atomization free energy at 298.15 K (kcal/mol): -1513.269956459