Molecule SMILES: CCN=C(N)C(O)C#C
Rotational constants A, B, C (GHz): 3.40022, 0.87169, 0.80937
Dipole moment mu (Debye): 3.6144
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1498.7854
Zero-point vibrational energy (Hartree): 0.156529
Internal energy at 0 K (Hartree): -419.167365
Internal energy at 298.15 K (Hartree): -419.156752
Enthalpy at 298.15 K (Hartree): -419.155808
Free energy at 298.15 K (Hartree): -419.20374
Heat capacity at 298.15 K (cal/mol K): 38.305
Atomization energy at 0 K (kcal/mol): -1789.468670318
Atomization energy at 298.15 K (kcal/mol): -1799.695184491
Atomization enthalpy at 298.15 K (kcal/mol): -1810.364092509
Atomization free energy at 298.15 K (kcal/mol): -1662.423198178