Molecule SMILES: C(C#N)OC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.65567, 0.92439, 0.84989
Dipole moment mu (Debye): 2.7042
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1334.3325
Zero-point vibrational energy (Hartree): 0.100412
Internal energy at 0 K (Hartree): -470.043891
Internal energy at 298.15 K (Hartree): -470.034822
Enthalpy at 298.15 K (Hartree): -470.033878
Free energy at 298.15 K (Hartree): -470.079128
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1427.392839773
Atomization energy at 298.15 K (kcal/mol): -1434.144209104
Atomization enthalpy at 298.15 K (kcal/mol): -1441.848137097
Atomization free energy at 298.15 K (kcal/mol): -1332.49653623