Molecule SMILES: N#CC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.23542, 1.72451, 1.1885
Dipole moment mu (Debye): 4.9708
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1036.9314
Zero-point vibrational energy (Hartree): 0.113218
Internal energy at 0 K (Hartree): -379.6595
Internal energy at 298.15 K (Hartree): -379.651741
Enthalpy at 298.15 K (Hartree): -379.650796
Free energy at 298.15 K (Hartree): -379.691863
Heat capacity at 298.15 K (cal/mol K): 29.017
Atomization energy at 0 K (kcal/mol): -1608.139904624
Atomization energy at 298.15 K (kcal/mol): -1616.6037460161
Atomization enthalpy at 298.15 K (kcal/mol): -1624.900042505
Atomization free energy at 298.15 K (kcal/mol): -1505.574813592