Molecule SMILES: C(C#N)N=C(CO)N
Rotational constants A, B, C (GHz): 4.40949, 1.19271, 1.03185
Dipole moment mu (Debye): 2.4843
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1105.5378
Zero-point vibrational energy (Hartree): 0.118207
Internal energy at 0 K (Hartree): -395.992672
Internal energy at 298.15 K (Hartree): -395.983972
Enthalpy at 298.15 K (Hartree): -395.983027
Free energy at 298.15 K (Hartree): -396.026409
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1435.433740099
Atomization energy at 298.15 K (kcal/mol): -1443.305212995
Atomization enthalpy at 298.15 K (kcal/mol): -1451.602136993
Atomization free energy at 298.15 K (kcal/mol): -1335.608353361