Molecule SMILES: COC(=O)NC(=N)C#C
Rotational constants A, B, C (GHz): 4.24633, 0.85883, 0.71758
Dipole moment mu (Debye): 4.0767
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1503.0969
Zero-point vibrational energy (Hartree): 0.110526
Internal energy at 0 K (Hartree): -453.946424
Internal energy at 298.15 K (Hartree): -453.936705
Enthalpy at 298.15 K (Hartree): -453.935761
Free energy at 298.15 K (Hartree): -453.982403
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1514.835591414
Atomization energy at 298.15 K (kcal/mol): -1522.068260148
Atomization enthalpy at 298.15 K (kcal/mol): -1530.365184146
Atomization free energy at 298.15 K (kcal/mol): -1414.027525582