Molecule SMILES: N#CC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.86124, 1.64523, 1.46398
Dipole moment mu (Debye): 4.1742
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 961.7945
Zero-point vibrational energy (Hartree): 0.150977
Internal energy at 0 K (Hartree): -364.813371
Internal energy at 298.15 K (Hartree): -364.806424
Enthalpy at 298.15 K (Hartree): -364.80548
Free energy at 298.15 K (Hartree): -364.844676
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1852.956893393
Atomization energy at 298.15 K (kcal/mol): -1864.596557834
Atomization enthalpy at 298.15 K (kcal/mol): -1874.672469847
Atomization free energy at 298.15 K (kcal/mol): -1729.9795621