Molecule SMILES: N#CC1C2NC1C1CC21
Rotational constants A, B, C (GHz): 4.13357, 1.29891, 1.2264
Dipole moment mu (Debye): 5.7002
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1037.4081
Zero-point vibrational energy (Hartree): 0.139496
Internal energy at 0 K (Hartree): -380.823389
Internal energy at 298.15 K (Hartree): -380.816711
Enthalpy at 298.15 K (Hartree): -380.815767
Free energy at 298.15 K (Hartree): -380.854328
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1710.639107211
Atomization energy at 298.15 K (kcal/mol): -1721.55839132
Atomization enthalpy at 298.15 K (kcal/mol): -1731.041307328
Atomization free energy at 298.15 K (kcal/mol): -1593.809481591