Molecule SMILES: CCC1=NCC(O1)C#C
Rotational constants A, B, C (GHz): 3.59306, 1.009, 0.87721
Dipole moment mu (Debye): 1.0054
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1366.7162
Zero-point vibrational energy (Hartree): 0.146751
Internal energy at 0 K (Hartree): -401.938613
Internal energy at 298.15 K (Hartree): -401.929477
Enthalpy at 298.15 K (Hartree): -401.928532
Free energy at 298.15 K (Hartree): -401.973558
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1794.871522808
Atomization energy at 298.15 K (kcal/mol): -1805.1369425391
Atomization enthalpy at 298.15 K (kcal/mol): -1815.212227043
Atomization free energy at 298.15 K (kcal/mol): -1673.9223006031