Molecule SMILES: N#CC1C2C3C1CCN23
Rotational constants A, B, C (GHz): 4.01134, 1.33114, 1.19203
Dipole moment mu (Debye): 3.778
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1042.9421
Zero-point vibrational energy (Hartree): 0.139033
Internal energy at 0 K (Hartree): -380.849439
Internal energy at 298.15 K (Hartree): -380.842605
Enthalpy at 298.15 K (Hartree): -380.841661
Free energy at 298.15 K (Hartree): -380.880724
Heat capacity at 298.15 K (cal/mol K): 27.16
Atomization energy at 0 K (kcal/mol): -1726.9857166611
Atomization energy at 298.15 K (kcal/mol): -1737.8071093661
Atomization enthalpy at 298.15 K (kcal/mol): -1747.290025374
Atomization free energy at 298.15 K (kcal/mol): -1610.373209155