Molecule SMILES: C#CCCNC(=N)C=O
Rotational constants A, B, C (GHz): 6.25501, 0.62616, 0.59833
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1785.2249
Zero-point vibrational energy (Hartree): 0.133556
Internal energy at 0 K (Hartree): -417.982873
Internal energy at 298.15 K (Hartree): -417.972866
Enthalpy at 298.15 K (Hartree): -417.971922
Free energy at 298.15 K (Hartree): -418.018841
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1674.040899804
Atomization energy at 298.15 K (kcal/mol): -1682.870578943
Atomization enthalpy at 298.15 K (kcal/mol): -1692.353494951
Atomization free energy at 298.15 K (kcal/mol): -1560.110993273