Molecule SMILES: NC1=NCC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.02267, 1.88774, 1.0339
Dipole moment mu (Debye): 2.8943
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1100.1602
Zero-point vibrational energy (Hartree): 0.111893
Internal energy at 0 K (Hartree): -416.807641
Internal energy at 298.15 K (Hartree): -416.799278
Enthalpy at 298.15 K (Hartree): -416.798334
Free energy at 298.15 K (Hartree): -416.840911
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1564.42386263
Atomization energy at 298.15 K (kcal/mol): -1572.508061077
Atomization enthalpy at 298.15 K (kcal/mol): -1580.804985075
Atomization free energy at 298.15 K (kcal/mol): -1462.171898589