Molecule SMILES: N#CC1COC2CC2N1
Rotational constants A, B, C (GHz): 3.74336, 1.20813, 1.01749
Dipole moment mu (Debye): 3.4519
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1148.0071
Zero-point vibrational energy (Hartree): 0.137979
Internal energy at 0 K (Hartree): -417.98362
Internal energy at 298.15 K (Hartree): -417.975922
Enthalpy at 298.15 K (Hartree): -417.974978
Free energy at 298.15 K (Hartree): -418.015971
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1674.509649027
Atomization energy at 298.15 K (kcal/mol): -1684.788246447
Atomization enthalpy at 298.15 K (kcal/mol): -1694.271162455
Atomization free energy at 298.15 K (kcal/mol): -1558.310042443