Molecule SMILES: CC1C2C3CC2(C#C)N13
Rotational constants A, B, C (GHz): 3.07998, 1.4663, 1.13935
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1106.3199
Zero-point vibrational energy (Hartree): 0.146649
Internal energy at 0 K (Hartree): -364.684054
Internal energy at 298.15 K (Hartree): -364.676141
Enthalpy at 298.15 K (Hartree): -364.675197
Free energy at 298.15 K (Hartree): -364.716122
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1771.8093120401
Atomization energy at 298.15 K (kcal/mol): -1782.8428027871
Atomization enthalpy at 298.15 K (kcal/mol): -1792.9187148
Atomization free energy at 298.15 K (kcal/mol): -1649.3107701141