Molecule SMILES: C(C(C#N)(C#N)N)O
Rotational constants A, B, C (GHz): 2.50628, 1.83163, 1.41028
Dipole moment mu (Debye): 3.9843
Isotropic polarizability alpha (Bohr^3): 59.18
HOMO energy (Hartree): -0.3013
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 901.1755
Zero-point vibrational energy (Hartree): 0.094937
Internal energy at 0 K (Hartree): -394.778771
Internal energy at 298.15 K (Hartree): -394.770424
Enthalpy at 298.15 K (Hartree): -394.76948
Free energy at 298.15 K (Hartree): -394.811403
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1301.551557404
Atomization energy at 298.15 K (kcal/mol): -1307.867435489
Atomization enthalpy at 298.15 K (kcal/mol): -1314.978994986
Atomization free energy at 298.15 K (kcal/mol): -1214.403734993