Molecule SMILES: NC(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 3.84314, 1.26111, 1.21648
Dipole moment mu (Debye): 3.9046
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1017.8094
Zero-point vibrational energy (Hartree): 0.105615
Internal energy at 0 K (Hartree): -378.679407
Internal energy at 298.15 K (Hartree): -378.670537
Enthalpy at 298.15 K (Hartree): -378.669593
Free energy at 298.15 K (Hartree): -378.713047
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1387.803924472
Atomization energy at 298.15 K (kcal/mol): -1394.680795603
Atomization enthalpy at 298.15 K (kcal/mol): -1402.385351105
Atomization free energy at 298.15 K (kcal/mol): -1294.911257166