Molecule SMILES: CNC(=NCC#N)CO
Rotational constants A, B, C (GHz): 2.1662, 1.1031, 0.8306
Dipole moment mu (Debye): 3.7533
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1408.445
Zero-point vibrational energy (Hartree): 0.146378
Internal energy at 0 K (Hartree): -435.271715
Internal energy at 298.15 K (Hartree): -435.261275
Enthalpy at 298.15 K (Hartree): -435.260331
Free energy at 298.15 K (Hartree): -435.308047
Heat capacity at 298.15 K (cal/mol K): 35.781
Atomization energy at 0 K (kcal/mol): -1706.345063124
Atomization energy at 298.15 K (kcal/mol): -1715.790956101
Atomization enthalpy at 298.15 K (kcal/mol): -1725.866868114
Atomization free energy at 298.15 K (kcal/mol): -1585.649982064