Molecule SMILES: N#CC1C2CCC3C2N13
Rotational constants A, B, C (GHz): 2.88464, 1.70246, 1.51885
Dipole moment mu (Debye): 4.2803
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 926.6692
Zero-point vibrational energy (Hartree): 0.139089
Internal energy at 0 K (Hartree): -380.847132
Internal energy at 298.15 K (Hartree): -380.84031
Enthalpy at 298.15 K (Hartree): -380.839366
Free energy at 298.15 K (Hartree): -380.878275
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1725.538053398
Atomization energy at 298.15 K (kcal/mol): -1736.3669762111
Atomization enthalpy at 298.15 K (kcal/mol): -1745.849892219
Atomization free energy at 298.15 K (kcal/mol): -1608.836439614