Molecule SMILES: CC1C2N3CC3C12C#C
Rotational constants A, B, C (GHz): 2.6167, 1.51815, 1.17342
Dipole moment mu (Debye): 1.5685
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1101.8599
Zero-point vibrational energy (Hartree): 0.146341
Internal energy at 0 K (Hartree): -364.682297
Internal energy at 298.15 K (Hartree): -364.673966
Enthalpy at 298.15 K (Hartree): -364.673021
Free energy at 298.15 K (Hartree): -364.714849
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1770.706778727
Atomization energy at 298.15 K (kcal/mol): -1781.4779707121
Atomization enthalpy at 298.15 K (kcal/mol): -1791.553255216
Atomization free energy at 298.15 K (kcal/mol): -1648.511951157