Molecule SMILES: C#CCC1=CCC2CC12
Rotational constants A, B, C (GHz): 3.47778, 1.07132, 0.95717
Dipole moment mu (Debye): 0.5634
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1290.965
Zero-point vibrational energy (Hartree): 0.159352
Internal energy at 0 K (Hartree): -348.721306
Internal energy at 298.15 K (Hartree): -348.713019
Enthalpy at 298.15 K (Hartree): -348.712075
Free energy at 298.15 K (Hartree): -348.754496
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1943.7894486521
Atomization energy at 298.15 K (kcal/mol): -1955.477431286
Atomization enthalpy at 298.15 K (kcal/mol): -1966.146339304
Atomization free energy at 298.15 K (kcal/mol): -1815.6175978571