Molecule SMILES: N#CC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.07641, 1.35113, 1.29311
Dipole moment mu (Debye): 4.1842
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1017.3981
Zero-point vibrational energy (Hartree): 0.151392
Internal energy at 0 K (Hartree): -364.798449
Internal energy at 298.15 K (Hartree): -364.791877
Enthalpy at 298.15 K (Hartree): -364.790932
Free energy at 298.15 K (Hartree): -364.829361
Heat capacity at 298.15 K (cal/mol K): 27.167
Atomization energy at 0 K (kcal/mol): -1843.593204095
Atomization energy at 298.15 K (kcal/mol): -1855.4681844111
Atomization enthalpy at 298.15 K (kcal/mol): -1865.543468915
Atomization free energy at 298.15 K (kcal/mol): -1720.369261765