Molecule SMILES: CC1C2CC3C2C13C#C
Rotational constants A, B, C (GHz): 2.7292, 1.57098, 1.21114
Dipole moment mu (Debye): 0.9047
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1083.9116
Zero-point vibrational energy (Hartree): 0.158937
Internal energy at 0 K (Hartree): -348.677245
Internal energy at 298.15 K (Hartree): -348.669189
Enthalpy at 298.15 K (Hartree): -348.668245
Free energy at 298.15 K (Hartree): -348.709407
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1916.1407746031
Atomization energy at 298.15 K (kcal/mol): -1927.9737118161
Atomization enthalpy at 298.15 K (kcal/mol): -1938.642619834
Atomization free energy at 298.15 K (kcal/mol): -1787.3238445561