Molecule SMILES: NC(=O)C(=N)OCC#C
Rotational constants A, B, C (GHz): 4.05877, 0.84536, 0.70273
Dipole moment mu (Debye): 3.1038
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1509.7599
Zero-point vibrational energy (Hartree): 0.110298
Internal energy at 0 K (Hartree): -453.93421
Internal energy at 298.15 K (Hartree): -453.924668
Enthalpy at 298.15 K (Hartree): -453.923724
Free energy at 298.15 K (Hartree): -453.969639
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1507.171196488
Atomization energy at 298.15 K (kcal/mol): -1514.514934315
Atomization enthalpy at 298.15 K (kcal/mol): -1522.811858313
Atomization free energy at 298.15 K (kcal/mol): -1406.018000706