Molecule SMILES: N#CC1CC2NC2C1
Rotational constants A, B, C (GHz): 5.08659, 1.41649, 1.28328
Dipole moment mu (Debye): 5.4544
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 949.9404
Zero-point vibrational energy (Hartree): 0.133426
Internal energy at 0 K (Hartree): -342.78515
Internal energy at 298.15 K (Hartree): -342.778352
Enthalpy at 298.15 K (Hartree): -342.777407
Free energy at 298.15 K (Hartree): -342.816538
Heat capacity at 298.15 K (cal/mol K): 25.919
Atomization energy at 0 K (kcal/mol): -1590.491841508
Atomization energy at 298.15 K (kcal/mol): -1600.446644284
Atomization enthalpy at 298.15 K (kcal/mol): -1609.336564287
Atomization free energy at 298.15 K (kcal/mol): -1483.071085834