Molecule SMILES: N#CC1NCC=C1C#N
Rotational constants A, B, C (GHz): 2.08042, 1.6592, 1.02678
Dipole moment mu (Debye): 6.4409
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1112.9252
Zero-point vibrational energy (Hartree): 0.102607
Internal energy at 0 K (Hartree): -395.748692
Internal energy at 298.15 K (Hartree): -395.740718
Enthalpy at 298.15 K (Hartree): -395.739773
Free energy at 298.15 K (Hartree): -395.782145
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1515.504516008
Atomization energy at 298.15 K (kcal/mol): -1522.9442627121
Atomization enthalpy at 298.15 K (kcal/mol): -1530.647563196
Atomization free energy at 298.15 K (kcal/mol): -1420.000783753