Molecule SMILES: CC1C2C3CN3C12C#C
Rotational constants A, B, C (GHz): 2.57177, 1.5504, 1.19884
Dipole moment mu (Debye): 2.151
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1091.8665
Zero-point vibrational energy (Hartree): 0.146217
Internal energy at 0 K (Hartree): -364.681067
Internal energy at 298.15 K (Hartree): -364.672742
Enthalpy at 298.15 K (Hartree): -364.671797
Free energy at 298.15 K (Hartree): -364.713599
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1769.934942657
Atomization energy at 298.15 K (kcal/mol): -1780.7098996961
Atomization enthalpy at 298.15 K (kcal/mol): -1790.7851842
Atomization free energy at 298.15 K (kcal/mol): -1647.7275649071