Molecule SMILES: NC(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 4.07778, 1.29935, 1.21368
Dipole moment mu (Debye): 4.2303
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 999.7694
Zero-point vibrational energy (Hartree): 0.105857
Internal energy at 0 K (Hartree): -378.681563
Internal energy at 298.15 K (Hartree): -378.673012
Enthalpy at 298.15 K (Hartree): -378.672068
Free energy at 298.15 K (Hartree): -378.714593
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1389.156833876
Atomization energy at 298.15 K (kcal/mol): -1396.2338803781
Atomization enthalpy at 298.15 K (kcal/mol): -1403.93843588
Atomization free energy at 298.15 K (kcal/mol): -1295.88138608