Molecule SMILES: NC(=N)C(O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.91306, 1.64716, 1.22824
Dipole moment mu (Debye): 5.4092
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1071.85
Zero-point vibrational energy (Hartree): 0.108626
Internal energy at 0 K (Hartree): -453.904191
Internal energy at 298.15 K (Hartree): -453.894371
Enthalpy at 298.15 K (Hartree): -453.893426
Free energy at 298.15 K (Hartree): -453.939023
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1488.334003817
Atomization energy at 298.15 K (kcal/mol): -1495.503294142
Atomization enthalpy at 298.15 K (kcal/mol): -1503.799590631
Atomization free energy at 298.15 K (kcal/mol): -1386.806185162