Molecule SMILES: N#CC1C2C3CCC1N23
Rotational constants A, B, C (GHz): 2.9279, 1.65818, 1.46934
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 940.6104
Zero-point vibrational energy (Hartree): 0.139388
Internal energy at 0 K (Hartree): -380.857241
Internal energy at 298.15 K (Hartree): -380.850375
Enthalpy at 298.15 K (Hartree): -380.849431
Free energy at 298.15 K (Hartree): -380.888562
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1731.881541879
Atomization energy at 298.15 K (kcal/mol): -1742.682854296
Atomization enthalpy at 298.15 K (kcal/mol): -1752.165770304
Atomization free energy at 298.15 K (kcal/mol): -1615.291624697