Molecule SMILES: C#CC(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 2.64264, 1.16006, 1.0938
Dipole moment mu (Debye): 4.5499
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1156.1026
Zero-point vibrational energy (Hartree): 0.085897
Internal energy at 0 K (Hartree): -452.726508
Internal energy at 298.15 K (Hartree): -452.717013
Enthalpy at 298.15 K (Hartree): -452.716069
Free energy at 298.15 K (Hartree): -452.761915
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1377.178942084
Atomization energy at 298.15 K (kcal/mol): -1382.775067346
Atomization enthalpy at 298.15 K (kcal/mol): -1389.885999334
Atomization free energy at 298.15 K (kcal/mol): -1289.382902876