Molecule SMILES: N#CC1CC2CC3C2N13
Rotational constants A, B, C (GHz): 3.14741, 1.57916, 1.49848
Dipole moment mu (Debye): 4.3515
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 938.6695
Zero-point vibrational energy (Hartree): 0.138967
Internal energy at 0 K (Hartree): -380.846554
Internal energy at 298.15 K (Hartree): -380.839788
Enthalpy at 298.15 K (Hartree): -380.838844
Free energy at 298.15 K (Hartree): -380.877717
Heat capacity at 298.15 K (cal/mol K): 27.121
Atomization energy at 0 K (kcal/mol): -1725.1753531961
Atomization energy at 298.15 K (kcal/mol): -1736.0394165131
Atomization enthalpy at 298.15 K (kcal/mol): -1745.522332521
Atomization free energy at 298.15 K (kcal/mol): -1608.4862895921