Molecule SMILES: C#CCC12CC1C=CC2
Rotational constants A, B, C (GHz): 3.8863, 1.11286, 0.9903
Dipole moment mu (Debye): 0.5004
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1232.1092
Zero-point vibrational energy (Hartree): 0.15916
Internal energy at 0 K (Hartree): -348.719548
Internal energy at 298.15 K (Hartree): -348.711313
Enthalpy at 298.15 K (Hartree): -348.710369
Free energy at 298.15 K (Hartree): -348.752439
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -1942.68628783
Atomization energy at 298.15 K (kcal/mol): -1954.4069009321
Atomization enthalpy at 298.15 K (kcal/mol): -1965.07580895
Atomization free energy at 298.15 K (kcal/mol): -1814.326811844