Molecule SMILES: CNC(=N)C(=O)CC#C
Rotational constants A, B, C (GHz): 4.92058, 0.80621, 0.69867
Dipole moment mu (Debye): 0.0834
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1571.5773
Zero-point vibrational energy (Hartree): 0.132791
Internal energy at 0 K (Hartree): -417.991724
Internal energy at 298.15 K (Hartree): -417.981281
Enthalpy at 298.15 K (Hartree): -417.980336
Free energy at 298.15 K (Hartree): -418.028786
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1679.594981963
Atomization energy at 298.15 K (kcal/mol): -1688.151067178
Atomization enthalpy at 298.15 K (kcal/mol): -1697.633355677
Atomization free energy at 298.15 K (kcal/mol): -1566.351570278