Molecule SMILES: N#CC12CCC=CC1N2
Rotational constants A, B, C (GHz): 3.41633, 1.33477, 1.12952
Dipole moment mu (Debye): 5.3012
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1088.3526
Zero-point vibrational energy (Hartree): 0.13863
Internal energy at 0 K (Hartree): -380.874424
Internal energy at 298.15 K (Hartree): -380.866934
Enthalpy at 298.15 K (Hartree): -380.86599
Free energy at 298.15 K (Hartree): -380.906234
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1742.664029026
Atomization energy at 298.15 K (kcal/mol): -1753.0737758271
Atomization enthalpy at 298.15 K (kcal/mol): -1762.556691835
Atomization free energy at 298.15 K (kcal/mol): -1626.380963745