Molecule SMILES: N#CC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.47885, 1.52965, 1.32805
Dipole moment mu (Debye): 4.2526
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 987.4751
Zero-point vibrational energy (Hartree): 0.15127
Internal energy at 0 K (Hartree): -364.796395
Internal energy at 298.15 K (Hartree): -364.789835
Enthalpy at 298.15 K (Hartree): -364.788891
Free energy at 298.15 K (Hartree): -364.827222
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1842.304300609
Atomization energy at 298.15 K (kcal/mol): -1854.186811033
Atomization enthalpy at 298.15 K (kcal/mol): -1864.262723046
Atomization free energy at 298.15 K (kcal/mol): -1719.027020014