Molecule SMILES: N#CC1(CCN1)C1CO1
Rotational constants A, B, C (GHz): 2.53499, 1.45534, 1.15659
Dipole moment mu (Debye): 3.3921
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1103.157
Zero-point vibrational energy (Hartree): 0.136355
Internal energy at 0 K (Hartree): -417.966488
Internal energy at 298.15 K (Hartree): -417.958135
Enthalpy at 298.15 K (Hartree): -417.957191
Free energy at 298.15 K (Hartree): -417.999906
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1663.759164839
Atomization energy at 298.15 K (kcal/mol): -1673.6267438641
Atomization enthalpy at 298.15 K (kcal/mol): -1683.109659872
Atomization free energy at 298.15 K (kcal/mol): -1548.229110358