Molecule SMILES: N#CC1NCCC11CO1
Rotational constants A, B, C (GHz): 2.18651, 1.70876, 1.19929
Dipole moment mu (Debye): 3.4818
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1059.5437
Zero-point vibrational energy (Hartree): 0.137359
Internal energy at 0 K (Hartree): -417.993802
Internal energy at 298.15 K (Hartree): -417.985776
Enthalpy at 298.15 K (Hartree): -417.984831
Free energy at 298.15 K (Hartree): -418.027233
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1680.898945665
Atomization energy at 298.15 K (kcal/mol): -1690.971720133
Atomization enthalpy at 298.15 K (kcal/mol): -1700.454008632
Atomization free energy at 298.15 K (kcal/mol): -1565.377048801