Molecule SMILES: C#CCCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.34186, 0.73953, 0.63735
Dipole moment mu (Debye): 0.5032
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1670.7729
Zero-point vibrational energy (Hartree): 0.133601
Internal energy at 0 K (Hartree): -418.000287
Internal energy at 298.15 K (Hartree): -417.990297
Enthalpy at 298.15 K (Hartree): -417.989352
Free energy at 298.15 K (Hartree): -418.036162
Heat capacity at 298.15 K (cal/mol K): 35.782
Atomization energy at 0 K (kcal/mol): -1684.96834153
Atomization energy at 298.15 K (kcal/mol): -1693.808688322
Atomization enthalpy at 298.15 K (kcal/mol): -1703.290976821
Atomization free energy at 298.15 K (kcal/mol): -1570.980076662