Molecule SMILES: C#CC12CC3CC1CN23
Rotational constants A, B, C (GHz): 3.3804, 1.59458, 1.39179
Dipole moment mu (Debye): 1.6573
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 975.5468
Zero-point vibrational energy (Hartree): 0.149532
Internal energy at 0 K (Hartree): -364.726778
Internal energy at 298.15 K (Hartree): -364.719869
Enthalpy at 298.15 K (Hartree): -364.718925
Free energy at 298.15 K (Hartree): -364.757736
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1798.6190065561
Atomization energy at 298.15 K (kcal/mol): -1810.2825163391
Atomization enthalpy at 298.15 K (kcal/mol): -1820.358428352
Atomization free energy at 298.15 K (kcal/mol): -1675.4239296401