Molecule SMILES: NC1CNC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.91959, 1.73313, 1.18649
Dipole moment mu (Debye): 3.0187
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1085.2579
Zero-point vibrational energy (Hartree): 0.123899
Internal energy at 0 K (Hartree): -396.868643
Internal energy at 298.15 K (Hartree): -396.859658
Enthalpy at 298.15 K (Hartree): -396.858714
Free energy at 298.15 K (Hartree): -396.902293
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1590.432228153
Atomization energy at 298.15 K (kcal/mol): -1599.0146687461
Atomization enthalpy at 298.15 K (kcal/mol): -1607.904588749
Atomization free energy at 298.15 K (kcal/mol): -1481.681153399