Molecule SMILES: NC(C#N)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.85759, 1.29081, 1.04737
Dipole moment mu (Debye): 2.7658
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1133.7373
Zero-point vibrational energy (Hartree): 0.110628
Internal energy at 0 K (Hartree): -416.744928
Internal energy at 298.15 K (Hartree): -416.735835
Enthalpy at 298.15 K (Hartree): -416.734891
Free energy at 298.15 K (Hartree): -416.778971
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1525.070890713
Atomization energy at 298.15 K (kcal/mol): -1532.69700759
Atomization enthalpy at 298.15 K (kcal/mol): -1540.993931588
Atomization free energy at 298.15 K (kcal/mol): -1423.303991129