Molecule SMILES: N#CC12CC3C(C1)C3N2
Rotational constants A, B, C (GHz): 3.87928, 1.41415, 1.40835
Dipole moment mu (Debye): 4.5341
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 962.9377
Zero-point vibrational energy (Hartree): 0.14007
Internal energy at 0 K (Hartree): -380.881448
Internal energy at 298.15 K (Hartree): -380.87493
Enthalpy at 298.15 K (Hartree): -380.873985
Free energy at 298.15 K (Hartree): -380.912144
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1747.071652242
Atomization energy at 298.15 K (kcal/mol): -1758.0913377911
Atomization enthalpy at 298.15 K (kcal/mol): -1767.57362629
Atomization free energy at 298.15 K (kcal/mol): -1630.089541935