Molecule SMILES: C#CC12CC3C(CC1)N23
Rotational constants A, B, C (GHz): 3.33503, 1.53643, 1.31545
Dipole moment mu (Debye): 1.9248
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1008.4621
Zero-point vibrational energy (Hartree): 0.149031
Internal energy at 0 K (Hartree): -364.749963
Internal energy at 298.15 K (Hartree): -364.742647
Enthalpy at 298.15 K (Hartree): -364.741703
Free energy at 298.15 K (Hartree): -364.781365
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1813.167802721
Atomization energy at 298.15 K (kcal/mol): -1824.5759163411
Atomization enthalpy at 298.15 K (kcal/mol): -1834.651828354
Atomization free energy at 298.15 K (kcal/mol): -1690.2513398011