Molecule SMILES: CN1C(=O)CCN=C1N
Rotational constants A, B, C (GHz): 2.22384, 1.88529, 1.07006
Dipole moment mu (Debye): 2.5029
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1105.1318
Zero-point vibrational energy (Hartree): 0.149888
Internal energy at 0 K (Hartree): -435.327072
Internal energy at 298.15 K (Hartree): -435.318583
Enthalpy at 298.15 K (Hartree): -435.317639
Free energy at 298.15 K (Hartree): -435.360043
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1741.082078837
Atomization energy at 298.15 K (kcal/mol): -1751.752241873
Atomization enthalpy at 298.15 K (kcal/mol): -1761.828153886
Atomization free energy at 298.15 K (kcal/mol): -1618.277940028