Molecule SMILES: C#CC1=CC(NC1)C#N
Rotational constants A, B, C (GHz): 3.88699, 0.99582, 0.88806
Dipole moment mu (Debye): 3.1537
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1279.084
Zero-point vibrational energy (Hartree): 0.112928
Internal energy at 0 K (Hartree): -379.648863
Internal energy at 298.15 K (Hartree): -379.640583
Enthalpy at 298.15 K (Hartree): -379.639639
Free energy at 298.15 K (Hartree): -379.682148
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1601.465091391
Atomization energy at 298.15 K (kcal/mol): -1609.6020005941
Atomization enthalpy at 298.15 K (kcal/mol): -1617.898924592
Atomization free energy at 298.15 K (kcal/mol): -1499.478563657