Molecule SMILES: N#CC12CN1C=NCC2
Rotational constants A, B, C (GHz): 3.49469, 1.36886, 1.16849
Dipole moment mu (Debye): 3.5993
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1046.95
Zero-point vibrational energy (Hartree): 0.126389
Internal energy at 0 K (Hartree): -396.918567
Internal energy at 298.15 K (Hartree): -396.911162
Enthalpy at 298.15 K (Hartree): -396.910218
Free energy at 298.15 K (Hartree): -396.950383
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1621.759987469
Atomization energy at 298.15 K (kcal/mol): -1631.333892282
Atomization enthalpy at 298.15 K (kcal/mol): -1640.223812285
Atomization free energy at 298.15 K (kcal/mol): -1511.858061209