Molecule SMILES: N#CC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.10276, 2.0214, 1.65892
Dipole moment mu (Debye): 3.5827
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 774.7811
Zero-point vibrational energy (Hartree): 0.108008
Internal energy at 0 K (Hartree): -341.494449
Internal energy at 298.15 K (Hartree): -341.488174
Enthalpy at 298.15 K (Hartree): -341.48723
Free energy at 298.15 K (Hartree): -341.524731
Heat capacity at 298.15 K (cal/mol K): 24.51
Atomization energy at 0 K (kcal/mol): -1408.416967613
Atomization energy at 298.15 K (kcal/mol): -1416.9228521081
Atomization enthalpy at 298.15 K (kcal/mol): -1424.62740761
Atomization free energy at 298.15 K (kcal/mol): -1313.673148757