Molecule SMILES: N#CC#CC1C2CCN12
Rotational constants A, B, C (GHz): 4.65659, 0.83243, 0.78811
Dipole moment mu (Debye): 4.4408
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1415.6975
Zero-point vibrational energy (Hartree): 0.113533
Internal energy at 0 K (Hartree): -379.607142
Internal energy at 298.15 K (Hartree): -379.599377
Enthalpy at 298.15 K (Hartree): -379.598433
Free energy at 298.15 K (Hartree): -379.640137
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1575.284788402
Atomization energy at 298.15 K (kcal/mol): -1583.7448647401
Atomization enthalpy at 298.15 K (kcal/mol): -1592.041788738
Atomization free energy at 298.15 K (kcal/mol): -1473.116283058