Molecule SMILES: N#CCC1C2CCC12
Rotational constants A, B, C (GHz): 4.86044, 1.26849, 1.22597
Dipole moment mu (Debye): 4.2544
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1026.8178
Zero-point vibrational energy (Hartree): 0.143589
Internal energy at 0 K (Hartree): -326.711563
Internal energy at 298.15 K (Hartree): -326.704268
Enthalpy at 298.15 K (Hartree): -326.703324
Free energy at 298.15 K (Hartree): -326.743718
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1692.919508069
Atomization energy at 298.15 K (kcal/mol): -1703.451619125
Atomization enthalpy at 298.15 K (kcal/mol): -1712.935162642
Atomization free energy at 298.15 K (kcal/mol): -1579.602677831