Molecule SMILES: N#CC12CN1CCC2
Rotational constants A, B, C (GHz): 4.32379, 1.6852, 1.46681
Dipole moment mu (Debye): 5.0116
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 878.7751
Zero-point vibrational energy (Hartree): 0.132983
Internal energy at 0 K (Hartree): -342.784888
Internal energy at 298.15 K (Hartree): -342.778133
Enthalpy at 298.15 K (Hartree): -342.777189
Free energy at 298.15 K (Hartree): -342.815669
Heat capacity at 298.15 K (cal/mol K): 26.147
Atomization energy at 0 K (kcal/mol): -1590.32743415
Atomization energy at 298.15 K (kcal/mol): -1600.3092198131
Atomization enthalpy at 298.15 K (kcal/mol): -1609.199767325
Atomization free energy at 298.15 K (kcal/mol): -1482.525780513