Molecule SMILES: CCC#CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.5294, 0.77033, 0.63857
Dipole moment mu (Debye): 1.3473
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1729.3693
Zero-point vibrational energy (Hartree): 0.134142
Internal energy at 0 K (Hartree): -418.00816
Internal energy at 298.15 K (Hartree): -417.997953
Enthalpy at 298.15 K (Hartree): -417.997008
Free energy at 298.15 K (Hartree): -418.045214
Heat capacity at 298.15 K (cal/mol K): 35.411
Atomization energy at 0 K (kcal/mol): -1689.908719887
Atomization energy at 298.15 K (kcal/mol): -1698.6128972261
Atomization enthalpy at 298.15 K (kcal/mol): -1708.095185725
Atomization free energy at 298.15 K (kcal/mol): -1576.66028813