Molecule SMILES: CC1C2C3C(C2C#C)N13
Rotational constants A, B, C (GHz): 3.72831, 1.28874, 1.13721
Dipole moment mu (Debye): 1.1978
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1114.8402
Zero-point vibrational energy (Hartree): 0.147238
Internal energy at 0 K (Hartree): -364.709219
Internal energy at 298.15 K (Hartree): -364.701352
Enthalpy at 298.15 K (Hartree): -364.700408
Free energy at 298.15 K (Hartree): -364.741329
Heat capacity at 298.15 K (cal/mol K): 31.134
Atomization energy at 0 K (kcal/mol): -1787.6005760251
Atomization energy at 298.15 K (kcal/mol): -1798.6629321861
Atomization enthalpy at 298.15 K (kcal/mol): -1808.738844199
Atomization free energy at 298.15 K (kcal/mol): -1665.1283894771