Molecule SMILES: CN=C(N)C(O)C#CC
Rotational constants A, B, C (GHz): 2.89142, 0.8253, 0.7308
Dipole moment mu (Debye): 4.38
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1646.6498
Zero-point vibrational energy (Hartree): 0.156217
Internal energy at 0 K (Hartree): -419.178184
Internal energy at 298.15 K (Hartree): -419.166916
Enthalpy at 298.15 K (Hartree): -419.165972
Free energy at 298.15 K (Hartree): -419.216158
Heat capacity at 298.15 K (cal/mol K): 38.697
Atomization energy at 0 K (kcal/mol): -1796.257690189
Atomization energy at 298.15 K (kcal/mol): -1806.073185967
Atomization enthalpy at 298.15 K (kcal/mol): -1816.742093985
Atomization free energy at 298.15 K (kcal/mol): -1670.21560494