Molecule SMILES: C#CCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 5.20334, 1.19956, 0.98132
Dipole moment mu (Debye): 2.6371
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1117.9123
Zero-point vibrational energy (Hartree): 0.104756
Internal energy at 0 K (Hartree): -378.710928
Internal energy at 298.15 K (Hartree): -378.702222
Enthalpy at 298.15 K (Hartree): -378.701278
Free energy at 298.15 K (Hartree): -378.744806
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1407.583635661
Atomization energy at 298.15 K (kcal/mol): -1414.563418268
Atomization enthalpy at 298.15 K (kcal/mol): -1422.26797377
Atomization free energy at 298.15 K (kcal/mol): -1314.840315497