Molecule SMILES: C1(=C(C(=O)NC1=O)N)N
Rotational constants A, B, C (GHz): 2.50234, 1.68664, 1.01018
Dipole moment mu (Debye): 2.5222
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1383
Electronic spatial extent r2 (Bohr^2): 1077.5341
Zero-point vibrational energy (Hartree): 0.10235
Internal energy at 0 K (Hartree): -470.091758
Internal energy at 298.15 K (Hartree): -470.083334
Enthalpy at 298.15 K (Hartree): -470.08239
Free energy at 298.15 K (Hartree): -470.124627
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1457.429813076
Atomization energy at 298.15 K (kcal/mol): -1464.585925712
Atomization enthalpy at 298.15 K (kcal/mol): -1472.289853705
Atomization free energy at 298.15 K (kcal/mol): -1361.047568221