Molecule SMILES: CC1C2CC3(C#C)C2N13
Rotational constants A, B, C (GHz): 3.46687, 1.29098, 1.21579
Dipole moment mu (Debye): 1.9947
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1101.1599
Zero-point vibrational energy (Hartree): 0.147133
Internal energy at 0 K (Hartree): -364.714746
Internal energy at 298.15 K (Hartree): -364.706862
Enthalpy at 298.15 K (Hartree): -364.705918
Free energy at 298.15 K (Hartree): -364.746796
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1791.0688182681
Atomization energy at 298.15 K (kcal/mol): -1802.1205067761
Atomization enthalpy at 298.15 K (kcal/mol): -1812.196418789
Atomization free energy at 298.15 K (kcal/mol): -1668.5589811801