Molecule SMILES: CC1C2CC2C=C1C#C
Rotational constants A, B, C (GHz): 3.05323, 1.36824, 1.05127
Dipole moment mu (Debye): 0.8467
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1168.926
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -348.729677
Internal energy at 298.15 K (Hartree): -348.721311
Enthalpy at 298.15 K (Hartree): -348.720367
Free energy at 298.15 K (Hartree): -348.76224
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1949.042326491
Atomization energy at 298.15 K (kcal/mol): -1960.6807359141
Atomization enthalpy at 298.15 K (kcal/mol): -1971.349643932
Atomization free energy at 298.15 K (kcal/mol): -1820.4770275531