Molecule SMILES: O=C1CC2CN2C1C#N
Rotational constants A, B, C (GHz): 2.45373, 1.78943, 1.17839
Dipole moment mu (Debye): 5.0753
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1008.0635
Zero-point vibrational energy (Hartree): 0.113101
Internal energy at 0 K (Hartree): -416.810966
Internal energy at 298.15 K (Hartree): -416.80347
Enthalpy at 298.15 K (Hartree): -416.802526
Free energy at 298.15 K (Hartree): -416.843479
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1566.510330055
Atomization energy at 298.15 K (kcal/mol): -1575.1385788051
Atomization enthalpy at 298.15 K (kcal/mol): -1583.435502803
Atomization free energy at 298.15 K (kcal/mol): -1463.7833417011