Molecule SMILES: CC#CC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 4.22147, 0.74304, 0.63501
Dipole moment mu (Debye): 1.795
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1714.9711
Zero-point vibrational energy (Hartree): 0.123461
Internal energy at 0 K (Hartree): -434.091662
Internal energy at 298.15 K (Hartree): -434.081734
Enthalpy at 298.15 K (Hartree): -434.08079
Free energy at 298.15 K (Hartree): -434.128412
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1593.702805061
Atomization energy at 298.15 K (kcal/mol): -1601.692877158
Atomization enthalpy at 298.15 K (kcal/mol): -1610.582797161
Atomization free energy at 298.15 K (kcal/mol): -1486.6409845351