Molecule SMILES: CC(NC(=N)C#N)C#C
Rotational constants A, B, C (GHz): 3.11353, 0.90727, 0.76902
Dipole moment mu (Debye): 2.7943
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1452.8327
Zero-point vibrational energy (Hartree): 0.122146
Internal energy at 0 K (Hartree): -396.90842
Internal energy at 298.15 K (Hartree): -396.898434
Enthalpy at 298.15 K (Hartree): -396.89749
Free energy at 298.15 K (Hartree): -396.944068
Heat capacity at 298.15 K (cal/mol K): 35.056
Atomization energy at 0 K (kcal/mol): -1615.392653646
Atomization energy at 298.15 K (kcal/mol): -1623.34695773
Atomization enthalpy at 298.15 K (kcal/mol): -1632.236877733
Atomization free energy at 298.15 K (kcal/mol): -1507.895341874