Molecule SMILES: N#CC1CC2(CO2)CN1
Rotational constants A, B, C (GHz): 3.06136, 1.26313, 1.13564
Dipole moment mu (Debye): 4.3418
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1115.0004
Zero-point vibrational energy (Hartree): 0.137328
Internal energy at 0 K (Hartree): -417.995935
Internal energy at 298.15 K (Hartree): -417.987959
Enthalpy at 298.15 K (Hartree): -417.987014
Free energy at 298.15 K (Hartree): -418.029305
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1682.237422362
Atomization energy at 298.15 K (kcal/mol): -1692.34157228
Atomization enthalpy at 298.15 K (kcal/mol): -1701.823860779
Atomization free energy at 298.15 K (kcal/mol): -1566.6772474491