Molecule SMILES: N=C1NC(=O)C=C1C#C
Rotational constants A, B, C (GHz): 3.34897, 1.285, 0.92867
Dipole moment mu (Debye): 1.3351
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1152.1313
Zero-point vibrational energy (Hartree): 0.089604
Internal energy at 0 K (Hartree): -415.63272
Internal energy at 298.15 K (Hartree): -415.625049
Enthalpy at 298.15 K (Hartree): -415.624105
Free energy at 298.15 K (Hartree): -415.664984
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1455.001980755
Atomization energy at 298.15 K (kcal/mol): -1461.743309942
Atomization enthalpy at 298.15 K (kcal/mol): -1468.85424193
Atomization free energy at 298.15 K (kcal/mol): -1365.489704432