Molecule SMILES: N#CC1CC2(COC2)N1
Rotational constants A, B, C (GHz): 3.8718, 1.08172, 0.98297
Dipole moment mu (Debye): 2.6162
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1201.8953
Zero-point vibrational energy (Hartree): 0.136697
Internal energy at 0 K (Hartree): -417.970083
Internal energy at 298.15 K (Hartree): -417.961981
Enthalpy at 298.15 K (Hartree): -417.961036
Free energy at 298.15 K (Hartree): -418.003636
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1666.015059694
Atomization energy at 298.15 K (kcal/mol): -1676.040143478
Atomization enthalpy at 298.15 K (kcal/mol): -1685.522431977
Atomization free energy at 298.15 K (kcal/mol): -1550.569718928