Molecule SMILES: C#CC1C2CC3(CC3)N12
Rotational constants A, B, C (GHz): 2.74094, 1.59089, 1.26477
Dipole moment mu (Debye): 1.4176
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1043.7836
Zero-point vibrational energy (Hartree): 0.146742
Internal energy at 0 K (Hartree): -364.712571
Internal energy at 298.15 K (Hartree): -364.704581
Enthalpy at 298.15 K (Hartree): -364.703637
Free energy at 298.15 K (Hartree): -364.74478
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1789.7039861931
Atomization energy at 298.15 K (kcal/mol): -1800.6891587471
Atomization enthalpy at 298.15 K (kcal/mol): -1810.76507076
Atomization free energy at 298.15 K (kcal/mol): -1667.2939230361