Molecule SMILES: N#CCC1CNC1C#N
Rotational constants A, B, C (GHz): 2.86769, 1.09423, 0.85005
Dipole moment mu (Debye): 4.3592
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1294.4881
Zero-point vibrational energy (Hartree): 0.125465
Internal energy at 0 K (Hartree): -396.929605
Internal energy at 298.15 K (Hartree): -396.921104
Enthalpy at 298.15 K (Hartree): -396.92016
Free energy at 298.15 K (Hartree): -396.963582
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1628.686431811
Atomization energy at 298.15 K (kcal/mol): -1637.5725867601
Atomization enthalpy at 298.15 K (kcal/mol): -1646.462506763
Atomization free energy at 298.15 K (kcal/mol): -1520.1405525