Molecule SMILES: C#CCC1CNC1C#N
Rotational constants A, B, C (GHz): 2.89283, 1.08352, 0.84503
Dipole moment mu (Debye): 4.3317
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1327.4988
Zero-point vibrational energy (Hartree): 0.135705
Internal energy at 0 K (Hartree): -380.822396
Internal energy at 298.15 K (Hartree): -380.813519
Enthalpy at 298.15 K (Hartree): -380.812575
Free energy at 298.15 K (Hartree): -380.856547
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1710.0159907741
Atomization energy at 298.15 K (kcal/mol): -1719.555382592
Atomization enthalpy at 298.15 K (kcal/mol): -1729.0382986
Atomization free energy at 298.15 K (kcal/mol): -1595.201924062