Molecule SMILES: CNC(=NCC#N)OC
Rotational constants A, B, C (GHz): 3.0025, 1.12119, 0.90138
Dipole moment mu (Debye): 4.3917
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1309.8957
Zero-point vibrational energy (Hartree): 0.14628
Internal energy at 0 K (Hartree): -435.269287
Internal energy at 298.15 K (Hartree): -435.258798
Enthalpy at 298.15 K (Hartree): -435.257854
Free energy at 298.15 K (Hartree): -435.305947
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -1704.821471272
Atomization energy at 298.15 K (kcal/mol): -1714.236616308
Atomization enthalpy at 298.15 K (kcal/mol): -1724.312528321
Atomization free energy at 298.15 K (kcal/mol): -1584.332213164