Molecule SMILES: N#CC1CCN2CCC12
Rotational constants A, B, C (GHz): 2.85975, 1.48392, 1.14688
Dipole moment mu (Debye): 3.1718
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1092.1384
Zero-point vibrational energy (Hartree): 0.162544
Internal energy at 0 K (Hartree): -382.074136
Internal energy at 298.15 K (Hartree): -382.066482
Enthalpy at 298.15 K (Hartree): -382.065538
Free energy at 298.15 K (Hartree): -382.106581
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1867.64248652
Atomization energy at 298.15 K (kcal/mol): -1879.726427333
Atomization enthalpy at 298.15 K (kcal/mol): -1890.395335351
Atomization free energy at 298.15 K (kcal/mol): -1738.386927682