Molecule SMILES: NC(C#C)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.80997, 1.10713, 0.82118
Dipole moment mu (Debye): 3.7455
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1333.1531
Zero-point vibrational energy (Hartree): 0.123493
Internal energy at 0 K (Hartree): -434.051106
Internal energy at 298.15 K (Hartree): -434.041599
Enthalpy at 298.15 K (Hartree): -434.040655
Free energy at 298.15 K (Hartree): -434.085964
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1568.253550057
Atomization energy at 298.15 K (kcal/mol): -1576.507803443
Atomization enthalpy at 298.15 K (kcal/mol): -1585.397723446
Atomization free energy at 298.15 K (kcal/mol): -1460.004482503